2-(5-chloropentanoylamino)benzoic acid

C12H14ClNO3 — CID 61251047

IUPAC2-(5-chloropentanoylamino)benzoic acid
SMILESO=C(CCCCCl)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H14ClNO3/c13-8-4-3-7-11(15)14-10-6-2-1-5-9(10)12(16)17/h1-2,5-6H,3-4,7-8H2,(H,14,15)(H,16,17)
InChIKeyVZSWBGQBQFSDCH-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.73
Rot. Bonds6

About 2-(5-chloropentanoylamino)benzoic acid

2-(5-chloropentanoylamino)benzoic acid (PubChem CID 61251047) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-(5-chloropentanoylamino)benzoic acid.

Molecular Properties

Compound Name2-(5-chloropentanoylamino)benzoic acid
PubChem CID61251047
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-(5-chloropentanoylamino)benzoic acid
SMILESO=C(CCCCCl)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H14ClNO3/c13-8-4-3-7-11(15)14-10-6-2-1-5-9(10)12(16)17/h1-2,5-6H,3-4,7-8H2,(H,14,15)(H,16,17)
InChIKeyVZSWBGQBQFSDCH-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(7-chloroheptanoylamino)benzamide
CID 139930503
2-(hexacosanoylamino)benzoic acid
CID 123304158
2-(4-chlorobutanoylamino)-N-methylbenzamide
CID 17161020
2-(octadec-9-enoylamino)benzoic acid
CID 54292093
5-chloro-N-(2-propan-2-ylphenyl)pentanamide
CID 28727835
N-(2-tert-butylphenyl)-5-chloropentanamide
CID 43697568
2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid
CID 25113731
N-(2-benzoylphenyl)-3-chloropropanamide
CID 25323415
5-chloro-N-[2-(methanesulfonamido)phenyl]pentanamide
CID 43700341
5-chloro-N-(2-nitrophenyl)pentanamide
CID 43699352
5-chloro-N-(2-piperidin-1-ylphenyl)pentanamide
CID 43167914
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
CID 10334118

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloropentanoylamino)benzoic acid?
The IUPAC name of 2-(5-chloropentanoylamino)benzoic acid (CID 61251047) is 2-(5-chloropentanoylamino)benzoic acid.
What is the SMILES notation for 2-(5-chloropentanoylamino)benzoic acid?
The canonical SMILES for 2-(5-chloropentanoylamino)benzoic acid is O=C(CCCCCl)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(5-chloropentanoylamino)benzoic acid?
The InChIKey is VZSWBGQBQFSDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-8-4-3-7-11(15)14-10-6-2-1-5-9(10)12(16)17/h1-2,5-6H,3-4,7-8H2,(H,14,15)(H,16,17).
What are the key properties of 2-(5-chloropentanoylamino)benzoic acid?
2-(5-chloropentanoylamino)benzoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloropentanoylamino)benzoic acid is sourced from PubChem (CID 61251047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).