(2E)-2-(oxan-2-ylidene)hexanenitrile

C11H17NO — CID 24973731

IUPAC(2E)-2-(oxan-2-ylidene)hexanenitrile
SMILESCCCC/C(C#N)=C1/CCCCO1
InChIInChI=1S/C11H17NO/c1-2-3-6-10(9-12)11-7-4-5-8-13-11/h2-8H2,1H3/b11-10+
InChIKeyQXIXXMIRURYJAJ-ZHACJKMWSA-N
MW179.26 g/mol
LogP3.15
Rot. Bonds3

About (2E)-2-(oxan-2-ylidene)hexanenitrile

(2E)-2-(oxan-2-ylidene)hexanenitrile (PubChem CID 24973731) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (2E)-2-(oxan-2-ylidene)hexanenitrile.

Molecular Properties

Compound Name(2E)-2-(oxan-2-ylidene)hexanenitrile
PubChem CID24973731
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(2E)-2-(oxan-2-ylidene)hexanenitrile
SMILESCCCC/C(C#N)=C1/CCCCO1
InChIInChI=1S/C11H17NO/c1-2-3-6-10(9-12)11-7-4-5-8-13-11/h2-8H2,1H3/b11-10+
InChIKeyQXIXXMIRURYJAJ-ZHACJKMWSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Ethoxypentylidene)propanedinitrile
CID 11275358
2,5-Diethyl-2,3-dihydrofuran-4-carbonitrile
CID 20279136
2-Ethyl-5-methyl-2,3-dihydrofuran-4-carbonitrile
CID 20279141
4-Cyclohexylidene-4-methoxybutanenitrile
CID 53862657
(2E)-2-(1-ethoxyethylidene)pentanenitrile
CID 118366776
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
2-(3-Cyanopropoxy)cyclopentene-1-carbonitrile
CID 85747063
2-(3-Cyanopropoxy)cyclohexene-1-carbonitrile
CID 85747067
2-(2-Methylpropoxy)cyclohexene-1-carbonitrile
CID 121218604

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(oxan-2-ylidene)hexanenitrile?
The IUPAC name of (2E)-2-(oxan-2-ylidene)hexanenitrile (CID 24973731) is (2E)-2-(oxan-2-ylidene)hexanenitrile.
What is the SMILES notation for (2E)-2-(oxan-2-ylidene)hexanenitrile?
The canonical SMILES for (2E)-2-(oxan-2-ylidene)hexanenitrile is CCCC/C(C#N)=C1/CCCCO1.
What is the InChIKey of (2E)-2-(oxan-2-ylidene)hexanenitrile?
The InChIKey is QXIXXMIRURYJAJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-3-6-10(9-12)11-7-4-5-8-13-11/h2-8H2,1H3/b11-10+.
What are the key properties of (2E)-2-(oxan-2-ylidene)hexanenitrile?
(2E)-2-(oxan-2-ylidene)hexanenitrile has a molecular weight of 179.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(oxan-2-ylidene)hexanenitrile is sourced from PubChem (CID 24973731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).