2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile

C9H13NO — CID 59735470

IUPAC2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile
SMILESN#CCC1CCC=C(CO)C1
InChIInChI=1S/C9H13NO/c10-5-4-8-2-1-3-9(6-8)7-11/h3,8,11H,1-2,4,6-7H2
InChIKeyCWMVMBFSBHORRS-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.62
Rot. Bonds2

About 2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile

2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile (PubChem CID 59735470) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile
PubChem CID59735470
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile
SMILESN#CCC1CCC=C(CO)C1
InChIInChI=1S/C9H13NO/c10-5-4-8-2-1-3-9(6-8)7-11/h3,8,11H,1-2,4,6-7H2
InChIKeyCWMVMBFSBHORRS-UHFFFAOYSA-N
XLogP1.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile?
The IUPAC name of 2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile (CID 59735470) is 2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile is N#CCC1CCC=C(CO)C1.
What is the InChIKey of 2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile?
The InChIKey is CWMVMBFSBHORRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c10-5-4-8-2-1-3-9(6-8)7-11/h3,8,11H,1-2,4,6-7H2.
What are the key properties of 2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile?
2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile has a molecular weight of 151.21 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile is sourced from PubChem (CID 59735470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).