1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid

C14H15ClN2O2 — CID 64563921

IUPAC1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid
SMILESN#Cc1cc(Cl)ccc1N1CCCCCC1C(=O)O
InChIInChI=1S/C14H15ClN2O2/c15-11-5-6-12(10(8-11)9-16)17-7-3-1-2-4-13(17)14(18)19/h5-6,8,13H,1-4,7H2,(H,18,19)
InChIKeyMCRNCXLAAMEECD-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.05
Rot. Bonds2

About 1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid

1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid (PubChem CID 64563921) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid
PubChem CID64563921
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid
SMILESN#Cc1cc(Cl)ccc1N1CCCCCC1C(=O)O
InChIInChI=1S/C14H15ClN2O2/c15-11-5-6-12(10(8-11)9-16)17-7-3-1-2-4-13(17)14(18)19/h5-6,8,13H,1-4,7H2,(H,18,19)
InChIKeyMCRNCXLAAMEECD-UHFFFAOYSA-N
XLogP3.05
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
CID 107926576
1-(4-cyano-2-fluorophenyl)piperidine-2-carboxylic acid
CID 43656955
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile
CID 82746847
1-(5-chloro-2-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 63094081
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
1-(4-amino-2-cyanophenyl)piperidine-2-carboxamide
CID 54985357
(2S)-1-(4-chlorophenyl)piperidine-2-carboxylic acid
CID 58564077
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-2-carboxylate
CID 63093053
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid
CID 107275315
methyl 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylate
CID 107927702
1-(4-cyanophenyl)azocane-2-carboxylic acid
CID 114239766

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid (CID 64563921) is 1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid is N#Cc1cc(Cl)ccc1N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid?
The InChIKey is MCRNCXLAAMEECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c15-11-5-6-12(10(8-11)9-16)17-7-3-1-2-4-13(17)14(18)19/h5-6,8,13H,1-4,7H2,(H,18,19).
What are the key properties of 1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid?
1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid has a molecular weight of 278.74 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64563921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).