4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride

C73H109BrCl3N11O26 — CID 165027406

IUPAC4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride
SMILESCC(C)(C)OC(=O)NC1CC(O)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COC2CC(NC(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-].COc1ccc(COC2CC([NH3+])C2)cc1[N+](=O)[O-].[Cl-].[Cl-].[NH3+]C1CC(O)C1
InChIInChI=1S/C17H24N2O6.C13H15ClN4O4.C12H16N2O4.C10H18O5.C9H17NO3.C8H8BrNO3.C4H9NO.2ClH/c1-17(2,3)25-16(20)18-12-8-13(9-12)24-10-11-5-6-15(23-4)14(7-11)19(21)22;1-13(2,3)22-12(21)17(4)7-5-9(14)16-18-8(11(19)20)6-15-10(7)18;1-17-12-3-2-8(4-11(12)14(15)16)7-18-10-5-9(13)6-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)10-6-4-7(11)5-6;1-13-8-3-2-6(5-9)4-7(8)10(11)12;5-3-1-4(6)2-3;;/h5-7,12-13H,8-10H2,1-4H3,(H,18,20);5-6H,1-4H3,(H,19,20);2-4,9-10H,5-7,13H2,1H3;1-6H3;6-7,11H,4-5H2,1-3H3,(H,10,12);2-4H,5H2,1H3;3-4,6H,1-2,5H2;2*1H
InChIKeyFOVSHOZCTPSJBN-UHFFFAOYSA-N
MW1742.99 g/mol
LogP5.69
Rot. Bonds17

About 4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride

4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride (PubChem CID 165027406) has the molecular formula C73H109BrCl3N11O26 and a molecular weight of 1742.99 g/mol. Its IUPAC name is 4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride.

Molecular Properties

Compound Name4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride
PubChem CID165027406
Molecular FormulaC73H109BrCl3N11O26
Molecular Weight1742.99 g/mol
Exact Mass1739.58
IUPAC Name4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride
SMILESCC(C)(C)OC(=O)NC1CC(O)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COC2CC(NC(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-].COc1ccc(COC2CC([NH3+])C2)cc1[N+](=O)[O-].[Cl-].[Cl-].[NH3+]C1CC(O)C1
InChIInChI=1S/C17H24N2O6.C13H15ClN4O4.C12H16N2O4.C10H18O5.C9H17NO3.C8H8BrNO3.C4H9NO.2ClH/c1-17(2,3)25-16(20)18-12-8-13(9-12)24-10-11-5-6-15(23-4)14(7-11)19(21)22;1-13(2,3)22-12(21)17(4)7-5-9(14)16-18-8(11(19)20)6-15-10(7)18;1-17-12-3-2-8(4-11(12)14(15)16)7-18-10-5-9(13)6-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)10-6-4-7(11)5-6;1-13-8-3-2-6(5-9)4-7(8)10(11)12;5-3-1-4(6)2-3;;/h5-7,12-13H,8-10H2,1-4H3,(H,18,20);5-6H,1-4H3,(H,19,20);2-4,9-10H,5-7,13H2,1H3;1-6H3;6-7,11H,4-5H2,1-3H3,(H,10,12);2-4H,5H2,1H3;3-4,6H,1-2,5H2;2*1H
InChIKeyFOVSHOZCTPSJBN-UHFFFAOYSA-N
XLogP5.69
TPSA506.83 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001742.99
LogP ≤ 55.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride with MolForge

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Related Compounds

tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate
CID 155103087
tert-butyl N-[6-chloro-3-[[(2R)-1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate
CID 155103125
tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate
CID 155103144
tert-butyl N-[6-chloro-3-[1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamate
CID 155103146
tert-butyl-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid
CID 155103149
tert-butyl N-[6-chloro-3-[[(2R)-1-[(3-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
CID 155692072
tert-butyl N-[6-chloro-3-[[(2R)-1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
CID 155692095
tert-butyl N-[6-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
CID 155692138
tert-butyl N-[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate
CID 155692216
sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate
CID 165018592
[6-chloro-3-[[(2R)-1-[(2,3-difluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]carbamic acid
CID 175745497
[6-Chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid
CID 155102980

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride?
The IUPAC name of 4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride (CID 165027406) is 4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride.
What is the SMILES notation for 4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride?
The canonical SMILES for 4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride is CC(C)(C)OC(=O)NC1CC(O)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COC2CC(NC(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-].COc1ccc(COC2CC([NH3+])C2)cc1[N+](=O)[O-].[Cl-].[Cl-].[NH3+]C1CC(O)C1.
What is the InChIKey of 4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride?
The InChIKey is FOVSHOZCTPSJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6.C13H15ClN4O4.C12H16N2O4.C10H18O5.C9H17NO3.C8H8BrNO3.C4H9NO.2ClH/c1-17(2,3)25-16(20)18-12-8-13(9-12)24-10-11-5-6-15(23-4)14(7-11)19(21)22;1-13(2,3)22-12(21)17(4)7-5-9(14)16-18-8(11(19)20)6-15-10(7)18;1-17-12-3-2-8(4-11(12)14(15)16)7-18-10-5-9(13)6-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)10-6-4-7(11)5-6;1-13-8-3-2-6(5-9)4-7(8)10(11)12;5-3-1-4(6)2-3;;/h5-7,12-13H,8-10H2,1-4H3,(H,18,20);5-6H,1-4H3,(H,19,20);2-4,9-10H,5-7,13H2,1H3;1-6H3;6-7,11H,4-5H2,1-3H3,(H,10,12);2-4H,5H2,1H3;3-4,6H,1-2,5H2;2*1H.
What are the key properties of 4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride?
4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride has a molecular weight of 1742.99 g/mol, XLogP of 5.69, 17 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;(3-hydroxycyclobutyl)azanium;[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]azanium;dichloride is sourced from PubChem (CID 165027406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).