2-(azocane-1-carbonylamino)-4-chlorobenzoic acid

C15H19ClN2O3 — CID 61200042

IUPAC2-(azocane-1-carbonylamino)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1NC(=O)N1CCCCCCC1
InChIInChI=1S/C15H19ClN2O3/c16-11-6-7-12(14(19)20)13(10-11)17-15(21)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9H2,(H,17,21)(H,19,20)
InChIKeyRSEQTNZJPASXBP-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.84
Rot. Bonds2

About 2-(azocane-1-carbonylamino)-4-chlorobenzoic acid

2-(azocane-1-carbonylamino)-4-chlorobenzoic acid (PubChem CID 61200042) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-(azocane-1-carbonylamino)-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-(azocane-1-carbonylamino)-4-chlorobenzoic acid
PubChem CID61200042
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name2-(azocane-1-carbonylamino)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1NC(=O)N1CCCCCCC1
InChIInChI=1S/C15H19ClN2O3/c16-11-6-7-12(14(19)20)13(10-11)17-15(21)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9H2,(H,17,21)(H,19,20)
InChIKeyRSEQTNZJPASXBP-UHFFFAOYSA-N
XLogP3.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-carbamothioyl-5-chlorophenyl)piperidine-1-carboxamide
CID 79156263
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
CID 79161056
2-(azocane-1-carbonylamino)-4-fluorobenzoic acid
CID 61200169
4-chloro-2-[(4-methoxypiperidine-1-carbonyl)amino]benzoic acid
CID 61199543
N-(2-bromo-4-chlorophenyl)piperidine-1-carboxamide
CID 81272029
N-(5-chloro-2-cyanophenyl)pyrrolidine-1-carboxamide
CID 78954514
4-methoxy-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 113304995
4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 62865922
1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122077985
4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62123101
4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409900
3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
CID 61188522

Frequently Asked Questions

What is the IUPAC name of 2-(azocane-1-carbonylamino)-4-chlorobenzoic acid?
The IUPAC name of 2-(azocane-1-carbonylamino)-4-chlorobenzoic acid (CID 61200042) is 2-(azocane-1-carbonylamino)-4-chlorobenzoic acid.
What is the SMILES notation for 2-(azocane-1-carbonylamino)-4-chlorobenzoic acid?
The canonical SMILES for 2-(azocane-1-carbonylamino)-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)cc1NC(=O)N1CCCCCCC1.
What is the InChIKey of 2-(azocane-1-carbonylamino)-4-chlorobenzoic acid?
The InChIKey is RSEQTNZJPASXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c16-11-6-7-12(14(19)20)13(10-11)17-15(21)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9H2,(H,17,21)(H,19,20).
What are the key properties of 2-(azocane-1-carbonylamino)-4-chlorobenzoic acid?
2-(azocane-1-carbonylamino)-4-chlorobenzoic acid has a molecular weight of 310.78 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocane-1-carbonylamino)-4-chlorobenzoic acid is sourced from PubChem (CID 61200042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).