(E)-3-(cyclohexen-1-yl)prop-2-enenitrile

C9H11N — CID 5382613

IUPAC(E)-3-(cyclohexen-1-yl)prop-2-enenitrile
SMILESN#C/C=C/C1=CCCCC1
InChIInChI=1S/C9H11N/c10-8-4-7-9-5-2-1-3-6-9/h4-5,7H,1-3,6H2/b7-4+
InChIKeyKKISWNOOQFJXTD-QPJJXVBHSA-N
MW133.19 g/mol
LogP2.57
Rot. Bonds1

About (E)-3-(cyclohexen-1-yl)prop-2-enenitrile

(E)-3-(cyclohexen-1-yl)prop-2-enenitrile (PubChem CID 5382613) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is (E)-3-(cyclohexen-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(cyclohexen-1-yl)prop-2-enenitrile
PubChem CID5382613
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name(E)-3-(cyclohexen-1-yl)prop-2-enenitrile
SMILESN#C/C=C/C1=CCCCC1
InChIInChI=1S/C9H11N/c10-8-4-7-9-5-2-1-3-6-9/h4-5,7H,1-3,6H2/b7-4+
InChIKeyKKISWNOOQFJXTD-QPJJXVBHSA-N
XLogP2.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Acetonitrile, 2-cyclohexylidene-
CID 97105
3-(Cyclopent-1-en-1-yl)prop-2-enenitrile
CID 135001707
2-Cyclohexenylidenemalononitrile
CID 556620
2,7-Octadienenitrile, 3,7-dimethyl-
CID 105536
(E)-3-(2-bromocyclohexen-1-yl)prop-2-enenitrile
CID 10846190
2-(3-Methylcyclohex-2-en-1-ylidene) malononitrile
CID 12311690
3,7-Dimethylocta-2,7-dienenitrile
CID 6437116
(E)-3-ethylhept-2-enenitrile
CID 12384751
3-Propylhex-2-enenitrile
CID 12554906
(2E)-3,7-dimethylocta-2,7-dienenitrile
CID 20838798
3-Ethylhept-2-enenitrile
CID 56626161
5-(4-Fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carbonitrile
CID 142425679

Frequently Asked Questions

What is the IUPAC name of (E)-3-(cyclohexen-1-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(cyclohexen-1-yl)prop-2-enenitrile (CID 5382613) is (E)-3-(cyclohexen-1-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(cyclohexen-1-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(cyclohexen-1-yl)prop-2-enenitrile is N#C/C=C/C1=CCCCC1.
What is the InChIKey of (E)-3-(cyclohexen-1-yl)prop-2-enenitrile?
The InChIKey is KKISWNOOQFJXTD-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H11N/c10-8-4-7-9-5-2-1-3-6-9/h4-5,7H,1-3,6H2/b7-4+.
What are the key properties of (E)-3-(cyclohexen-1-yl)prop-2-enenitrile?
(E)-3-(cyclohexen-1-yl)prop-2-enenitrile has a molecular weight of 133.19 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(cyclohexen-1-yl)prop-2-enenitrile is sourced from PubChem (CID 5382613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).