5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid

C124H108BBr6ClFN9O29 — CID 157408340

IUPAC5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)Cc1cccc(B3OC(C)(C)C(C)(C)O3)c1O2.CC(C)(C)OC(=O)Nc1ccc2c(c1)Cc1cccc(Br)c1O2.COc1ccc(COc2cc(N3CCOCC3)cc(Cl)n2)cc1.Nc1ccc2c(c1)Cc1cccc(Br)c1O2.O=C(O)c1cc([N+](=O)[O-])ccc1F.O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br.O=[N+]([O-])c1ccc2c(c1)Cc1cccc(Br)c1O2.O=c1c2cc([N+](=O)[O-])ccc2oc2c(Br)cccc12.Oc1ccccc1Br
InChIInChI=1S/C24H30BNO5.C18H18BrNO3.C17H19ClN2O3.C13H8BrNO5.C13H6BrNO4.C13H8BrNO3.C13H10BrNO.C7H4FNO4.C6H5BrO/c1-22(2,3)29-21(27)26-17-11-12-19-16(14-17)13-15-9-8-10-18(20(15)28-19)25-30-23(4,5)24(6,7)31-25;1-18(2,3)23-17(21)20-13-7-8-15-12(10-13)9-11-5-4-6-14(19)16(11)22-15;1-21-15-4-2-13(3-5-15)12-23-17-11-14(10-16(18)19-17)20-6-8-22-9-7-20;14-10-3-1-2-4-12(10)20-11-6-5-8(15(18)19)7-9(11)13(16)17;14-10-3-1-2-8-12(16)9-6-7(15(17)18)4-5-11(9)19-13(8)10;14-11-3-1-2-8-6-9-7-10(15(16)17)4-5-12(9)18-13(8)11;14-11-3-1-2-8-6-9-7-10(15)4-5-12(9)16-13(8)11;8-6-2-1-4(9(12)13)3-5(6)7(10)11;7-5-3-1-2-4-6(5)8/h8-12,14H,13H2,1-7H3,(H,26,27);4-8,10H,9H2,1-3H3,(H,20,21);2-5,10-11H,6-9,12H2,1H3;1-7H,(H,16,17);1-6H;1-5,7H,6H2;1-5,7H,6,15H2;1-3H,(H,10,11);1-4,8H
InChIKeyBNZHVLIUTIPSSQ-UHFFFAOYSA-N
MW2732.95 g/mol
LogP32.51
Rot. Bonds16

About 5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid

5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid (PubChem CID 157408340) has the molecular formula C124H108BBr6ClFN9O29 and a molecular weight of 2732.95 g/mol. Its IUPAC name is 5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid.

Molecular Properties

Compound Name5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid
PubChem CID157408340
Molecular FormulaC124H108BBr6ClFN9O29
Molecular Weight2732.95 g/mol
Exact Mass2725.21
IUPAC Name5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)Cc1cccc(B3OC(C)(C)C(C)(C)O3)c1O2.CC(C)(C)OC(=O)Nc1ccc2c(c1)Cc1cccc(Br)c1O2.COc1ccc(COc2cc(N3CCOCC3)cc(Cl)n2)cc1.Nc1ccc2c(c1)Cc1cccc(Br)c1O2.O=C(O)c1cc([N+](=O)[O-])ccc1F.O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br.O=[N+]([O-])c1ccc2c(c1)Cc1cccc(Br)c1O2.O=c1c2cc([N+](=O)[O-])ccc2oc2c(Br)cccc12.Oc1ccccc1Br
InChIInChI=1S/C24H30BNO5.C18H18BrNO3.C17H19ClN2O3.C13H8BrNO5.C13H6BrNO4.C13H8BrNO3.C13H10BrNO.C7H4FNO4.C6H5BrO/c1-22(2,3)29-21(27)26-17-11-12-19-16(14-17)13-15-9-8-10-18(20(15)28-19)25-30-23(4,5)24(6,7)31-25;1-18(2,3)23-17(21)20-13-7-8-15-12(10-13)9-11-5-4-6-14(19)16(11)22-15;1-21-15-4-2-13(3-5-15)12-23-17-11-14(10-16(18)19-17)20-6-8-22-9-7-20;14-10-3-1-2-4-12(10)20-11-6-5-8(15(18)19)7-9(11)13(16)17;14-10-3-1-2-8-12(16)9-6-7(15(17)18)4-5-11(9)19-13(8)10;14-11-3-1-2-8-6-9-7-10(15(16)17)4-5-12(9)18-13(8)11;14-11-3-1-2-8-6-9-7-10(15)4-5-12(9)16-13(8)11;8-6-2-1-4(9(12)13)3-5(6)7(10)11;7-5-3-1-2-4-6(5)8/h8-12,14H,13H2,1-7H3,(H,26,27);4-8,10H,9H2,1-3H3,(H,20,21);2-5,10-11H,6-9,12H2,1H3;1-7H,(H,16,17);1-6H;1-5,7H,6H2;1-5,7H,6,15H2;1-3H,(H,10,11);1-4,8H
InChIKeyBNZHVLIUTIPSSQ-UHFFFAOYSA-N
XLogP32.51
TPSA508.71 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002732.95
LogP ≤ 532.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid with MolForge

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Related Compounds

2-[2-amino-5-(2-bromophenoxy)-6-methylpyrimidin-4-yl]-5-[(4-nitrophenyl)methoxy]phenol
CID 3694937
tert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate
CID 66845777
3-[(4-methoxyphenyl)methoxy]-5-morpholin-4-yl-2-nitroaniline
CID 139331354
6-(7-amino-9H-xanthen-4-yl)-4-morpholin-4-yl-1H-pyridin-2-one;tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate;6-[7-[(1-methylazepan-4-yl)amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 158190143
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727933
N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 2984352
naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075436
6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121393969
[(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22874482
6-[7-[(6-methoxy-2-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394781
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
4-[2-[(4-methoxyphenyl)methoxy]-6-phenoxathiin-4-yl-4-pyridinyl]morpholine
CID 121393888

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid?
The IUPAC name of 5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid (CID 157408340) is 5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid.
What is the SMILES notation for 5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid?
The canonical SMILES for 5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid is CC(C)(C)OC(=O)Nc1ccc2c(c1)Cc1cccc(B3OC(C)(C)C(C)(C)O3)c1O2.CC(C)(C)OC(=O)Nc1ccc2c(c1)Cc1cccc(Br)c1O2.COc1ccc(COc2cc(N3CCOCC3)cc(Cl)n2)cc1.Nc1ccc2c(c1)Cc1cccc(Br)c1O2.O=C(O)c1cc([N+](=O)[O-])ccc1F.O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br.O=[N+]([O-])c1ccc2c(c1)Cc1cccc(Br)c1O2.O=c1c2cc([N+](=O)[O-])ccc2oc2c(Br)cccc12.Oc1ccccc1Br.
What is the InChIKey of 5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid?
The InChIKey is BNZHVLIUTIPSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BNO5.C18H18BrNO3.C17H19ClN2O3.C13H8BrNO5.C13H6BrNO4.C13H8BrNO3.C13H10BrNO.C7H4FNO4.C6H5BrO/c1-22(2,3)29-21(27)26-17-11-12-19-16(14-17)13-15-9-8-10-18(20(15)28-19)25-30-23(4,5)24(6,7)31-25;1-18(2,3)23-17(21)20-13-7-8-15-12(10-13)9-11-5-4-6-14(19)16(11)22-15;1-21-15-4-2-13(3-5-15)12-23-17-11-14(10-16(18)19-17)20-6-8-22-9-7-20;14-10-3-1-2-4-12(10)20-11-6-5-8(15(18)19)7-9(11)13(16)17;14-10-3-1-2-8-12(16)9-6-7(15(17)18)4-5-11(9)19-13(8)10;14-11-3-1-2-8-6-9-7-10(15(16)17)4-5-12(9)18-13(8)11;14-11-3-1-2-8-6-9-7-10(15)4-5-12(9)16-13(8)11;8-6-2-1-4(9(12)13)3-5(6)7(10)11;7-5-3-1-2-4-6(5)8/h8-12,14H,13H2,1-7H3,(H,26,27);4-8,10H,9H2,1-3H3,(H,20,21);2-5,10-11H,6-9,12H2,1H3;1-7H,(H,16,17);1-6H;1-5,7H,6H2;1-5,7H,6,15H2;1-3H,(H,10,11);1-4,8H.
What are the key properties of 5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid?
5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid has a molecular weight of 2732.95 g/mol, XLogP of 32.51, 16 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-9H-xanthene;5-bromo-2-nitroxanthen-9-one;2-bromophenol;2-(2-bromophenoxy)-5-nitrobenzoic acid;5-bromo-9H-xanthen-2-amine;tert-butyl N-(5-bromo-9H-xanthen-2-yl)carbamate;tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl]carbamate;4-[2-chloro-6-[(4-methoxyphenyl)methoxy]-4-pyridinyl]morpholine;2-fluoro-5-nitrobenzoic acid is sourced from PubChem (CID 157408340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).