2-[4-(cyanomethyl)cyclohexyl]acetic acid

C10H15NO2 — CID 10749914

IUPAC2-[4-(cyanomethyl)cyclohexyl]acetic acid
SMILESN#CCC1CCC(CC(=O)O)CC1
InChIInChI=1S/C10H15NO2/c11-6-5-8-1-3-9(4-2-8)7-10(12)13/h8-9H,1-5,7H2,(H,12,13)
InChIKeyFLSFNGILZWNULS-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.18
Rot. Bonds3

About 2-[4-(cyanomethyl)cyclohexyl]acetic acid

2-[4-(cyanomethyl)cyclohexyl]acetic acid (PubChem CID 10749914) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-(cyanomethyl)cyclohexyl]acetic acid
PubChem CID10749914
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name2-[4-(cyanomethyl)cyclohexyl]acetic acid
SMILESN#CCC1CCC(CC(=O)O)CC1
InChIInChI=1S/C10H15NO2/c11-6-5-8-1-3-9(4-2-8)7-10(12)13/h8-9H,1-5,7H2,(H,12,13)
InChIKeyFLSFNGILZWNULS-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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Related Compounds

2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid
CID 79608157
4-(cyanomethyl)azepane-1-carboxylic acid
CID 67156015
2-cycloundecylacetonitrile
CID 89159933
azane;2-cyclohexylacetic acid;iron
CID 67746719
potassium;2-cyclohexylacetic acid;hydride
CID 174261063
2-[4-[cyclopropyl(methyl)amino]cyclohexyl]acetic acid
CID 83835069
2-(4-prop-2-enylcyclohexyl)acetic acid
CID 67843737
2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetic acid
CID 20710011
2-(4-tert-butylcyclohexyl)acetic acid
CID 4150736
N-[4-(cyanomethyl)cyclohexyl]-2-(1-methylpyrrolidin-3-yl)acetamide
CID 116817146
ethane;2-[4-(methoxymethyl)cyclohexyl]acetic acid
CID 145213044
2-[4-(hydrazinylmethyl)cyclohexyl]acetic acid;hydrochloride
CID 118342954

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[4-(cyanomethyl)cyclohexyl]acetic acid (CID 10749914) is 2-[4-(cyanomethyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-(cyanomethyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-(cyanomethyl)cyclohexyl]acetic acid is N#CCC1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(cyanomethyl)cyclohexyl]acetic acid?
The InChIKey is FLSFNGILZWNULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c11-6-5-8-1-3-9(4-2-8)7-10(12)13/h8-9H,1-5,7H2,(H,12,13).
What are the key properties of 2-[4-(cyanomethyl)cyclohexyl]acetic acid?
2-[4-(cyanomethyl)cyclohexyl]acetic 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 2-[4-(cyanomethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 10749914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).