1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid

C13H13ClN2O2 — CID 120964825

IUPAC1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid
SMILESN#Cc1cccc(Cl)c1N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H13ClN2O2/c14-11-5-1-3-9(7-15)12(11)16-6-2-4-10(8-16)13(17)18/h1,3,5,10H,2,4,6,8H2,(H,17,18)
InChIKeyQIRMMFDFOCLJID-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.51
Rot. Bonds2

About 1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid

1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid (PubChem CID 120964825) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid
PubChem CID120964825
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid
SMILESN#Cc1cccc(Cl)c1N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H13ClN2O2/c14-11-5-1-3-9(7-15)12(11)16-6-2-4-10(8-16)13(17)18/h1,3,5,10H,2,4,6,8H2,(H,17,18)
InChIKeyQIRMMFDFOCLJID-UHFFFAOYSA-N
XLogP2.51
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid
CID 62944659
3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile
CID 97218010
3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile
CID 133448430
1-(4-cyanopyridazin-3-yl)piperidine-3-carboxylic acid
CID 80507826
1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
CID 81293301
1-(2-hydroxyphenyl)piperidine-3-carboxylic acid
CID 115032530
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 114322169
3-chloro-2-[(3S)-3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 129491496
methyl 2-[4-(2-chloro-6-cyanophenyl)morpholin-2-yl]acetate
CID 71862321
methyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 78920451
methyl 2-(2-chloro-6-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133449969

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid (CID 120964825) is 1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid is N#Cc1cccc(Cl)c1N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid?
The InChIKey is QIRMMFDFOCLJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c14-11-5-1-3-9(7-15)12(11)16-6-2-4-10(8-16)13(17)18/h1,3,5,10H,2,4,6,8H2,(H,17,18).
What are the key properties of 1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid?
1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid has a molecular weight of 264.71 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 120964825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).