2-chloro-3-(hexanoylamino)benzoic acid

C13H16ClNO3 — CID 58066004

IUPAC2-chloro-3-(hexanoylamino)benzoic acid
SMILESCCCCCC(=O)Nc1cccc(C(=O)O)c1Cl
InChIInChI=1S/C13H16ClNO3/c1-2-3-4-8-11(16)15-10-7-5-6-9(12(10)14)13(17)18/h5-7H,2-4,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyCBEASQMGWYXCBM-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.56
Rot. Bonds6

About 2-chloro-3-(hexanoylamino)benzoic acid

2-chloro-3-(hexanoylamino)benzoic acid (PubChem CID 58066004) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-3-(hexanoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-(hexanoylamino)benzoic acid
PubChem CID58066004
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-chloro-3-(hexanoylamino)benzoic acid
SMILESCCCCCC(=O)Nc1cccc(C(=O)O)c1Cl
InChIInChI=1S/C13H16ClNO3/c1-2-3-4-8-11(16)15-10-7-5-6-9(12(10)14)13(17)18/h5-7H,2-4,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyCBEASQMGWYXCBM-UHFFFAOYSA-N
XLogP3.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(hexacosanoylamino)benzoic acid
CID 123304158
2-hydroxy-3-(nonanoylamino)benzoic acid
CID 104832987
2,3-bis(tetradecanoylamino)benzoic acid
CID 154111832
2-(octadec-9-enoylamino)benzoic acid
CID 54292093
N-(2-chlorophenyl)hexanamide
CID 4644560
2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid
CID 25113731
N-(2-chlorophenyl)octanamide
CID 2292983
2-chloro-6-(pentanoylamino)benzoic acid
CID 55231346
2-(hexadecanoylamino)-3-methylbenzoic acid
CID 12800042
3-bromo-2-(hexanoylamino)benzoic acid
CID 63112965
N,N'-bis(2,3-dichlorophenyl)dodecanediamide
CID 3641487
3-bromo-2-(nonanoylamino)benzoic acid
CID 63405626

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(hexanoylamino)benzoic acid?
The IUPAC name of 2-chloro-3-(hexanoylamino)benzoic acid (CID 58066004) is 2-chloro-3-(hexanoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-3-(hexanoylamino)benzoic acid?
The canonical SMILES for 2-chloro-3-(hexanoylamino)benzoic acid is CCCCCC(=O)Nc1cccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-(hexanoylamino)benzoic acid?
The InChIKey is CBEASQMGWYXCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-3-4-8-11(16)15-10-7-5-6-9(12(10)14)13(17)18/h5-7H,2-4,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-chloro-3-(hexanoylamino)benzoic acid?
2-chloro-3-(hexanoylamino)benzoic acid has a molecular weight of 269.73 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(hexanoylamino)benzoic acid is sourced from PubChem (CID 58066004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).