2-(2-methoxycyclohexen-1-yl)acetonitrile

C9H13NO — CID 102251414

IUPAC2-(2-methoxycyclohexen-1-yl)acetonitrile
SMILESCOC1=C(CC#N)CCCC1
InChIInChI=1S/C9H13NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-6H2,1H3
InChIKeyGQHNBDIGBIKGOC-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.37
Rot. Bonds2

About 2-(2-methoxycyclohexen-1-yl)acetonitrile

2-(2-methoxycyclohexen-1-yl)acetonitrile (PubChem CID 102251414) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-(2-methoxycyclohexen-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methoxycyclohexen-1-yl)acetonitrile
PubChem CID102251414
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-(2-methoxycyclohexen-1-yl)acetonitrile
SMILESCOC1=C(CC#N)CCCC1
InChIInChI=1S/C9H13NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-6H2,1H3
InChIKeyGQHNBDIGBIKGOC-UHFFFAOYSA-N
XLogP2.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,6,7,8-Tetrahydro-4h-chromene-3-carbonitrile
CID 129883464
2-(Trideuteriomethoxy)cyclohexene-1-carbonitrile
CID 150305964
2-(3-Cyanopropoxy)cyclohexene-1-carbonitrile
CID 85747067
2-(2-Methoxycyclohexen-1-yl)propanenitrile
CID 102251418
2-(2-Methylpropoxy)cyclohexene-1-carbonitrile
CID 121218604

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxycyclohexen-1-yl)acetonitrile?
The IUPAC name of 2-(2-methoxycyclohexen-1-yl)acetonitrile (CID 102251414) is 2-(2-methoxycyclohexen-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-methoxycyclohexen-1-yl)acetonitrile?
The canonical SMILES for 2-(2-methoxycyclohexen-1-yl)acetonitrile is COC1=C(CC#N)CCCC1.
What is the InChIKey of 2-(2-methoxycyclohexen-1-yl)acetonitrile?
The InChIKey is GQHNBDIGBIKGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-6H2,1H3.
What are the key properties of 2-(2-methoxycyclohexen-1-yl)acetonitrile?
2-(2-methoxycyclohexen-1-yl)acetonitrile has a molecular weight of 151.21 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxycyclohexen-1-yl)acetonitrile is sourced from PubChem (CID 102251414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).