4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid

C19H18N2O6 — CID 162201246

IUPAC4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid
SMILESCC(C)(CC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18N2O6/c1-19(2,11-16(22)12-5-9-15(10-6-12)21(26)27)18(25)20-14-7-3-13(4-8-14)17(23)24/h3-10H,11H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyVDMARXAGMVWDNB-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.53
Rot. Bonds7

About 4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid

4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid (PubChem CID 162201246) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid
PubChem CID162201246
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid
SMILESCC(C)(CC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18N2O6/c1-19(2,11-16(22)12-5-9-15(10-6-12)21(26)27)18(25)20-14-7-3-13(4-8-14)17(23)24/h3-10H,11H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyVDMARXAGMVWDNB-UHFFFAOYSA-N
XLogP3.53
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,2-dimethyl-N-(4-nitrophenyl)propanamide
CID 113307498
4-(2,2-dimethylpropanoylamino)-N-(4-nitrophenyl)benzamide
CID 2866891
4-nitrobenzoic acid;trimethylsilane
CID 175438853
cesium;hydride;4-nitrobenzoic acid
CID 174438488
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
4-(ethylamino)-N-(4-nitrophenyl)benzamide
CID 62165605
4-nitro-N-[4-[1-[4-[(4-nitrobenzoyl)amino]phenyl]-1-phenylethyl]phenyl]benzamide
CID 5091426
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734
4-(4-acetamidophenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298256
4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid
CID 17157967
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid (CID 162201246) is 4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid is CC(C)(CC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid?
The InChIKey is VDMARXAGMVWDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-19(2,11-16(22)12-5-9-15(10-6-12)21(26)27)18(25)20-14-7-3-13(4-8-14)17(23)24/h3-10H,11H2,1-2H3,(H,20,25)(H,23,24).
What are the key properties of 4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid?
4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid has a molecular weight of 370.36 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid is sourced from PubChem (CID 162201246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).