4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid

C22H16N2O7 — CID 174420639

IUPAC4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)c2ccccc2)c(N)c(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)c1C(=O)O
InChIInChI=1S/C22H16N2O7/c1-11-15(21(26)27)17(12-7-9-14(10-8-12)24(30)31)18(22(28)29)19(23)16(11)20(25)13-5-3-2-4-6-13/h2-10H,23H2,1H3,(H,26,27)(H,28,29)
InChIKeyYLTWLHRPNFBWTD-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.78
Rot. Bonds6

About 4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid

4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid (PubChem CID 174420639) has the molecular formula C22H16N2O7 and a molecular weight of 420.38 g/mol. Its IUPAC name is 4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid
PubChem CID174420639
Molecular FormulaC22H16N2O7
Molecular Weight420.38 g/mol
Exact Mass420.10
IUPAC Name4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)c2ccccc2)c(N)c(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)c1C(=O)O
InChIInChI=1S/C22H16N2O7/c1-11-15(21(26)27)17(12-7-9-14(10-8-12)24(30)31)18(22(28)29)19(23)16(11)20(25)13-5-3-2-4-6-13/h2-10H,23H2,1H3,(H,26,27)(H,28,29)
InChIKeyYLTWLHRPNFBWTD-UHFFFAOYSA-N
XLogP3.78
TPSA160.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-amino-6-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylphenyl]-phenylmethanone
CID 10939825
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
2-amino-4-methyl-6-(4-nitrophenyl)pyrimidine-5-carboxylic acid
CID 54851306
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid (CID 174420639) is 4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid is Cc1c(C(=O)c2ccccc2)c(N)c(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)c1C(=O)O.
What is the InChIKey of 4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid?
The InChIKey is YLTWLHRPNFBWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O7/c1-11-15(21(26)27)17(12-7-9-14(10-8-12)24(30)31)18(22(28)29)19(23)16(11)20(25)13-5-3-2-4-6-13/h2-10H,23H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid?
4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid has a molecular weight of 420.38 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-benzoyl-6-methyl-2-(4-nitrophenyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174420639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).