4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid

C11H12N2O6 — CID 110480298

IUPAC4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid
SMILESO=C(CCCO)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c14-5-1-2-10(15)12-8-4-3-7(11(16)17)6-9(8)13(18)19/h3-4,6,14H,1-2,5H2,(H,12,15)(H,16,17)
InChIKeyOSJIJBGPBYBTLD-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.00
Rot. Bonds6

About 4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid

4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid (PubChem CID 110480298) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is 4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid
PubChem CID110480298
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid
SMILESO=C(CCCO)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c14-5-1-2-10(15)12-8-4-3-7(11(16)17)6-9(8)13(18)19/h3-4,6,14H,1-2,5H2,(H,12,15)(H,16,17)
InChIKeyOSJIJBGPBYBTLD-UHFFFAOYSA-N
XLogP1.00
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.00
H-Bond Donors ≤ 53
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'}

Analyze 4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid
CID 60846121
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
CID 60846117
5-bromo-N-(4-hydroxy-2-nitrophenyl)pentanamide
CID 107908520
3-nitro-4-(pyridine-4-carbonylamino)benzoic acid
CID 60846267
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
N-(2-chloro-4-nitrophenyl)-4-hydroxybutanamide
CID 79200065
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-anilino-3-nitrobenzoic acid
CID 3824366
4-(furan-3-carbonylamino)-3-nitrobenzoic acid
CID 60844724
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid
CID 106177297

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid?
The IUPAC name of 4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid (CID 110480298) is 4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid is O=C(CCCO)Nc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid?
The InChIKey is OSJIJBGPBYBTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c14-5-1-2-10(15)12-8-4-3-7(11(16)17)6-9(8)13(18)19/h3-4,6,14H,1-2,5H2,(H,12,15)(H,16,17).
What are the key properties of 4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid?
4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid has a molecular weight of 268.22 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 110480298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).