3-(4-cyanocyclohexyl)propanoic acid

C10H15NO2 — CID 175646573

IUPAC3-(4-cyanocyclohexyl)propanoic acid
SMILESN#CC1CCC(CCC(=O)O)CC1
InChIInChI=1S/C10H15NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h8-9H,1-6H2,(H,12,13)
InChIKeyOHLAGJKRFKLBOS-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.18
Rot. Bonds3

About 3-(4-cyanocyclohexyl)propanoic acid

3-(4-cyanocyclohexyl)propanoic acid (PubChem CID 175646573) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-(4-cyanocyclohexyl)propanoic acid.

Molecular Properties

Compound Name3-(4-cyanocyclohexyl)propanoic acid
PubChem CID175646573
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-(4-cyanocyclohexyl)propanoic acid
SMILESN#CC1CCC(CCC(=O)O)CC1
InChIInChI=1S/C10H15NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h8-9H,1-6H2,(H,12,13)
InChIKeyOHLAGJKRFKLBOS-UHFFFAOYSA-N
XLogP2.18
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanocyclohexyl)propanoic acid?
The IUPAC name of 3-(4-cyanocyclohexyl)propanoic acid (CID 175646573) is 3-(4-cyanocyclohexyl)propanoic acid.
What is the SMILES notation for 3-(4-cyanocyclohexyl)propanoic acid?
The canonical SMILES for 3-(4-cyanocyclohexyl)propanoic acid is N#CC1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-(4-cyanocyclohexyl)propanoic acid?
The InChIKey is OHLAGJKRFKLBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h8-9H,1-6H2,(H,12,13).
What are the key properties of 3-(4-cyanocyclohexyl)propanoic acid?
3-(4-cyanocyclohexyl)propanoic acid has a molecular weight of 181.23 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanocyclohexyl)propanoic acid is sourced from PubChem (CID 175646573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).