acetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid

C70H54BBr3F4N10O15 — CID 162243014

IUPACacetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid
SMILESCC(=O)OC(C)=O.Cc1nc2ccc(-c3ccncc3)c(F)c2n1-c1ccc2c(c1)OCO2.Cc1nc2ccc(Br)c(F)c2n1-c1ccc2c(c1)OCO2.Nc1ccc(Br)c(F)c1Nc1ccc2c(c1)OCO2.O=[N+]([O-])c1ccc(Br)c(F)c1Nc1ccc2c(c1)OCO2.OB(O)c1ccncc1
InChIInChI=1S/C20H14FN3O2.C15H10BrFN2O2.C13H8BrFN2O4.C13H10BrFN2O2.C5H6BNO2.C4H6O3/c1-12-23-16-4-3-15(13-6-8-22-9-7-13)19(21)20(16)24(12)14-2-5-17-18(10-14)26-11-25-17;1-8-18-11-4-3-10(16)14(17)15(11)19(8)9-2-5-12-13(6-9)21-7-20-12;14-8-2-3-9(17(18)19)13(12(8)15)16-7-1-4-10-11(5-7)21-6-20-10;14-8-2-3-9(16)13(12(8)15)17-7-1-4-10-11(5-7)19-6-18-10;8-6(9)5-1-3-7-4-2-5;1-3(5)7-4(2)6/h2-10H,11H2,1H3;2-6H,7H2,1H3;1-5,16H,6H2;1-5,17H,6,16H2;1-4,8-9H;1-2H3
InChIKeyZWYNOIXCFXVZAC-UHFFFAOYSA-N
MW1601.77 g/mol
LogP14.70
Rot. Bonds9

About acetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid

acetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid (PubChem CID 162243014) has the molecular formula C70H54BBr3F4N10O15 and a molecular weight of 1601.77 g/mol. Its IUPAC name is acetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid.

Molecular Properties

Compound Nameacetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid
PubChem CID162243014
Molecular FormulaC70H54BBr3F4N10O15
Molecular Weight1601.77 g/mol
Exact Mass1598.13
IUPAC Nameacetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid
SMILESCC(=O)OC(C)=O.Cc1nc2ccc(-c3ccncc3)c(F)c2n1-c1ccc2c(c1)OCO2.Cc1nc2ccc(Br)c(F)c2n1-c1ccc2c(c1)OCO2.Nc1ccc(Br)c(F)c1Nc1ccc2c(c1)OCO2.O=[N+]([O-])c1ccc(Br)c(F)c1Nc1ccc2c(c1)OCO2.OB(O)c1ccncc1
InChIInChI=1S/C20H14FN3O2.C15H10BrFN2O2.C13H8BrFN2O4.C13H10BrFN2O2.C5H6BNO2.C4H6O3/c1-12-23-16-4-3-15(13-6-8-22-9-7-13)19(21)20(16)24(12)14-2-5-17-18(10-14)26-11-25-17;1-8-18-11-4-3-10(16)14(17)15(11)19(8)9-2-5-12-13(6-9)21-7-20-12;14-8-2-3-9(17(18)19)13(12(8)15)16-7-1-4-10-11(5-7)21-6-20-10;14-8-2-3-9(16)13(12(8)15)17-7-1-4-10-11(5-7)19-6-18-10;8-6(9)5-1-3-7-4-2-5;1-3(5)7-4(2)6/h2-10H,11H2,1H3;2-6H,7H2,1H3;1-5,16H,6H2;1-5,17H,6,16H2;1-4,8-9H;1-2H3
InChIKeyZWYNOIXCFXVZAC-UHFFFAOYSA-N
XLogP14.70
TPSA312.31 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001601.77
LogP ≤ 514.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 acetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid with MolForge

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Related Compounds

1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid
CID 159696558
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 18777937
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 4847128
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2535793
N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine
CID 21329321
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41179827
1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8628054
2-amino-N-(1,3-benzodioxol-5-yl)-5-methylbenzamide
CID 62059841
N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1101533
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol
CID 178174155
N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4775008
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-chloro-3-nitrobenzamide
CID 42665253

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid?
The IUPAC name of acetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid (CID 162243014) is acetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid.
What is the SMILES notation for acetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid?
The canonical SMILES for acetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid is CC(=O)OC(C)=O.Cc1nc2ccc(-c3ccncc3)c(F)c2n1-c1ccc2c(c1)OCO2.Cc1nc2ccc(Br)c(F)c2n1-c1ccc2c(c1)OCO2.Nc1ccc(Br)c(F)c1Nc1ccc2c(c1)OCO2.O=[N+]([O-])c1ccc(Br)c(F)c1Nc1ccc2c(c1)OCO2.OB(O)c1ccncc1.
What is the InChIKey of acetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid?
The InChIKey is ZWYNOIXCFXVZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2.C15H10BrFN2O2.C13H8BrFN2O4.C13H10BrFN2O2.C5H6BNO2.C4H6O3/c1-12-23-16-4-3-15(13-6-8-22-9-7-13)19(21)20(16)24(12)14-2-5-17-18(10-14)26-11-25-17;1-8-18-11-4-3-10(16)14(17)15(11)19(8)9-2-5-12-13(6-9)21-7-20-12;14-8-2-3-9(17(18)19)13(12(8)15)16-7-1-4-10-11(5-7)21-6-20-10;14-8-2-3-9(16)13(12(8)15)17-7-1-4-10-11(5-7)19-6-18-10;8-6(9)5-1-3-7-4-2-5;1-3(5)7-4(2)6/h2-10H,11H2,1H3;2-6H,7H2,1H3;1-5,16H,6H2;1-5,17H,6,16H2;1-4,8-9H;1-2H3.
What are the key properties of acetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid?
acetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid has a molecular weight of 1601.77 g/mol, XLogP of 14.70, 9 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;2-N-(1,3-benzodioxol-5-yl)-4-bromo-3-fluorobenzene-1,2-diamine;1-(1,3-benzodioxol-5-yl)-6-bromo-7-fluoro-2-methylbenzimidazole;1-(1,3-benzodioxol-5-yl)-7-fluoro-2-methyl-6-pyridin-4-ylbenzimidazole;N-(3-bromo-2-fluoro-6-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid is sourced from PubChem (CID 162243014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).