2-(2-methylpropoxy)cyclohexene-1-carbonitrile

C11H17NO — CID 121218604

IUPAC2-(2-methylpropoxy)cyclohexene-1-carbonitrile
SMILESCC(C)COC1=C(C#N)CCCC1
InChIInChI=1S/C11H17NO/c1-9(2)8-13-11-6-4-3-5-10(11)7-12/h9H,3-6,8H2,1-2H3
InChIKeyBKUHBTWTJBHQFX-UHFFFAOYSA-N
MW179.26 g/mol
LogP3.01
Rot. Bonds3

About 2-(2-methylpropoxy)cyclohexene-1-carbonitrile

2-(2-methylpropoxy)cyclohexene-1-carbonitrile (PubChem CID 121218604) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-(2-methylpropoxy)cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2-(2-methylpropoxy)cyclohexene-1-carbonitrile
PubChem CID121218604
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-(2-methylpropoxy)cyclohexene-1-carbonitrile
SMILESCC(C)COC1=C(C#N)CCCC1
InChIInChI=1S/C11H17NO/c1-9(2)8-13-11-6-4-3-5-10(11)7-12/h9H,3-6,8H2,1-2H3
InChIKeyBKUHBTWTJBHQFX-UHFFFAOYSA-N
XLogP3.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1-Ethoxytridecylidene)propanedinitrile
CID 13502337
2-(1-Ethoxyundecylidene)propanedinitrile
CID 86138788
2-[Cyclohexyl(ethoxy)methylidene]propanedinitrile
CID 88722287
2-(Trideuteriomethoxy)cyclohexene-1-carbonitrile
CID 150305964
4-methyl-6-propan-2-yl-3,4-dihydro-2H-pyran-5-carbonitrile
CID 156375768
2,4-dimethyl-6-propan-2-yl-3,4-dihydro-2H-pyran-5-carbonitrile
CID 169949861
(2E)-2-tetrahydro-pyran-2-ylidene-hexanenitrile
CID 24973731
2-(3-Cyanopropoxy)cyclohexene-1-carbonitrile
CID 85747067
2-(3-Cyanopropoxy)cycloheptene-1-carbonitrile
CID 85747072
2-(2-Methoxycyclohexen-1-yl)acetonitrile
CID 102251414

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)cyclohexene-1-carbonitrile?
The IUPAC name of 2-(2-methylpropoxy)cyclohexene-1-carbonitrile (CID 121218604) is 2-(2-methylpropoxy)cyclohexene-1-carbonitrile.
What is the SMILES notation for 2-(2-methylpropoxy)cyclohexene-1-carbonitrile?
The canonical SMILES for 2-(2-methylpropoxy)cyclohexene-1-carbonitrile is CC(C)COC1=C(C#N)CCCC1.
What is the InChIKey of 2-(2-methylpropoxy)cyclohexene-1-carbonitrile?
The InChIKey is BKUHBTWTJBHQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(2)8-13-11-6-4-3-5-10(11)7-12/h9H,3-6,8H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)cyclohexene-1-carbonitrile?
2-(2-methylpropoxy)cyclohexene-1-carbonitrile has a molecular weight of 179.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)cyclohexene-1-carbonitrile is sourced from PubChem (CID 121218604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).