2-nitro-6-(3-oxobutyl)benzoic acid

C11H11NO5 — CID 174642926

IUPAC2-nitro-6-(3-oxobutyl)benzoic acid
SMILESCC(=O)CCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C11H11NO5/c1-7(13)5-6-8-3-2-4-9(12(16)17)10(8)11(14)15/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyNQEFNHZDBLXNBF-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.81
Rot. Bonds5

About 2-nitro-6-(3-oxobutyl)benzoic acid

2-nitro-6-(3-oxobutyl)benzoic acid (PubChem CID 174642926) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2-nitro-6-(3-oxobutyl)benzoic acid.

Molecular Properties

Compound Name2-nitro-6-(3-oxobutyl)benzoic acid
PubChem CID174642926
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name2-nitro-6-(3-oxobutyl)benzoic acid
SMILESCC(=O)CCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C11H11NO5/c1-7(13)5-6-8-3-2-4-9(12(16)17)10(8)11(14)15/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyNQEFNHZDBLXNBF-UHFFFAOYSA-N
XLogP1.81
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-nitro-6-(3-oxobutyl)benzoic 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

2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825873
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991
2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
CID 113457480
2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 106097396
2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103253091
2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825186
2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid
CID 113457484
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521
2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid
CID 113457485
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-(3-oxobutyl)benzoic acid?
The IUPAC name of 2-nitro-6-(3-oxobutyl)benzoic acid (CID 174642926) is 2-nitro-6-(3-oxobutyl)benzoic acid.
What is the SMILES notation for 2-nitro-6-(3-oxobutyl)benzoic acid?
The canonical SMILES for 2-nitro-6-(3-oxobutyl)benzoic acid is CC(=O)CCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-nitro-6-(3-oxobutyl)benzoic acid?
The InChIKey is NQEFNHZDBLXNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-7(13)5-6-8-3-2-4-9(12(16)17)10(8)11(14)15/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-nitro-6-(3-oxobutyl)benzoic acid?
2-nitro-6-(3-oxobutyl)benzoic acid has a molecular weight of 237.21 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-(3-oxobutyl)benzoic acid is sourced from PubChem (CID 174642926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).