2-(3-cyanocyclohexyl)acetic acid

C9H13NO2 — CID 82413848

IUPAC2-(3-cyanocyclohexyl)acetic acid
SMILESN#CC1CCCC(CC(=O)O)C1
InChIInChI=1S/C9H13NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h7-8H,1-5H2,(H,11,12)
InChIKeyZUHZXCWLAYQRPX-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.79
Rot. Bonds2

About 2-(3-cyanocyclohexyl)acetic acid

2-(3-cyanocyclohexyl)acetic acid (PubChem CID 82413848) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-(3-cyanocyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(3-cyanocyclohexyl)acetic acid
PubChem CID82413848
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-(3-cyanocyclohexyl)acetic acid
SMILESN#CC1CCCC(CC(=O)O)C1
InChIInChI=1S/C9H13NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h7-8H,1-5H2,(H,11,12)
InChIKeyZUHZXCWLAYQRPX-UHFFFAOYSA-N
XLogP1.79
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanocyclohexyl)acetic acid?
The IUPAC name of 2-(3-cyanocyclohexyl)acetic acid (CID 82413848) is 2-(3-cyanocyclohexyl)acetic acid.
What is the SMILES notation for 2-(3-cyanocyclohexyl)acetic acid?
The canonical SMILES for 2-(3-cyanocyclohexyl)acetic acid is N#CC1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-(3-cyanocyclohexyl)acetic acid?
The InChIKey is ZUHZXCWLAYQRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h7-8H,1-5H2,(H,11,12).
What are the key properties of 2-(3-cyanocyclohexyl)acetic acid?
2-(3-cyanocyclohexyl)acetic acid has a molecular weight of 167.21 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanocyclohexyl)acetic acid is sourced from PubChem (CID 82413848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).