3-butyl-2-nitrobenzoic acid

C11H13NO4 — CID 68623625

IUPAC3-butyl-2-nitrobenzoic acid
SMILESCCCCc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-2-3-5-8-6-4-7-9(11(13)14)10(8)12(15)16/h4,6-7H,2-3,5H2,1H3,(H,13,14)
InChIKeyVUTYWNIXEOKNDH-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.64
Rot. Bonds5

About 3-butyl-2-nitrobenzoic acid

3-butyl-2-nitrobenzoic acid (PubChem CID 68623625) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-butyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-butyl-2-nitrobenzoic acid
PubChem CID68623625
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-butyl-2-nitrobenzoic acid
SMILESCCCCc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-2-3-5-8-6-4-7-9(11(13)14)10(8)12(15)16/h4,6-7H,2-3,5H2,1H3,(H,13,14)
InChIKeyVUTYWNIXEOKNDH-UHFFFAOYSA-N
XLogP2.64
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-butyl-2-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-(3-butyl-2-nitrophenyl)butanoic acid
CID 69132504
3-butylphthalic acid;hydrate
CID 174841186
1-ethyl-2-nitro-3-pentylbenzene
CID 139904713
3-butyl-2-hydroxybenzoic acid
CID 18681512
azane;2-butylbenzoic acid
CID 174819524
3-butyl-2-carbamoylbenzoic acid
CID 20544630
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
3-ethyl-2-nitrobenzoyl chloride
CID 139644229
potassium 2-carboxy-6-tetradecylphenolate
CID 101311336
2-butoxy-3-butylbenzoic acid
CID 22223226

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-nitrobenzoic acid?
The IUPAC name of 3-butyl-2-nitrobenzoic acid (CID 68623625) is 3-butyl-2-nitrobenzoic acid.
What is the SMILES notation for 3-butyl-2-nitrobenzoic acid?
The canonical SMILES for 3-butyl-2-nitrobenzoic acid is CCCCc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-butyl-2-nitrobenzoic acid?
The InChIKey is VUTYWNIXEOKNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-3-5-8-6-4-7-9(11(13)14)10(8)12(15)16/h4,6-7H,2-3,5H2,1H3,(H,13,14).
What are the key properties of 3-butyl-2-nitrobenzoic acid?
3-butyl-2-nitrobenzoic acid has a molecular weight of 223.23 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-nitrobenzoic acid is sourced from PubChem (CID 68623625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).