cyclohept-2-ene-1-carbonitrile

C8H11N — CID 21442535

IUPACcyclohept-2-ene-1-carbonitrile
SMILESN#CC1C=CCCCC1
InChIInChI=1S/C8H11N/c9-7-8-5-3-1-2-4-6-8/h3,5,8H,1-2,4,6H2
InChIKeyFURFDEIRTOBQNV-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.26
Rot. Bonds

About cyclohept-2-ene-1-carbonitrile

cyclohept-2-ene-1-carbonitrile (PubChem CID 21442535) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is cyclohept-2-ene-1-carbonitrile.

Molecular Properties

Compound Namecyclohept-2-ene-1-carbonitrile
PubChem CID21442535
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Namecyclohept-2-ene-1-carbonitrile
SMILESN#CC1C=CCCCC1
InChIInChI=1S/C8H11N/c9-7-8-5-3-1-2-4-6-8/h3,5,8H,1-2,4,6H2
InChIKeyFURFDEIRTOBQNV-UHFFFAOYSA-N
XLogP2.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-12-methyltridec-3-enenitrile
CID 139591506
(E)-12-methyltridec-3-enenitrile
CID 139591507
(Z)-13-methyltetradec-3-enenitrile
CID 139591508
(Z)-12-methyltetradec-3-enenitrile
CID 139591509
(E)-13-methyltetradec-3-enenitrile
CID 139591510
(Z)-14-methylpentadec-3-enenitrile
CID 139591513
3-Cyclohexene-1-carbonitrile, 3,5-dimethyl-
CID 106697
Cyclohex-2-ene-1-carbonitrile
CID 139375
14-Methylpentadec-3-enenitrile
CID 162814666
12-Methyltetradec-3-enenitrile
CID 162814667
13-Methyltetradec-3-enenitrile
CID 162814668
12-Methyltridec-3-enenitrile
CID 162814669

Frequently Asked Questions

What is the IUPAC name of cyclohept-2-ene-1-carbonitrile?
The IUPAC name of cyclohept-2-ene-1-carbonitrile (CID 21442535) is cyclohept-2-ene-1-carbonitrile.
What is the SMILES notation for cyclohept-2-ene-1-carbonitrile?
The canonical SMILES for cyclohept-2-ene-1-carbonitrile is N#CC1C=CCCCC1.
What is the InChIKey of cyclohept-2-ene-1-carbonitrile?
The InChIKey is FURFDEIRTOBQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c9-7-8-5-3-1-2-4-6-8/h3,5,8H,1-2,4,6H2.
What are the key properties of cyclohept-2-ene-1-carbonitrile?
cyclohept-2-ene-1-carbonitrile has a molecular weight of 121.18 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohept-2-ene-1-carbonitrile is sourced from PubChem (CID 21442535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).