3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile

C9H10N2 — CID 57276247

IUPAC3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile
SMILES[H]/N=C1\C=CCC(C=CC#N)C1
InChIInChI=1S/C9H10N2/c10-6-2-4-8-3-1-5-9(11)7-8/h1-2,4-5,8,11H,3,7H2/b4-2?,11-9+
InChIKeyPTSREZPNHVRTHT-XIKIWGCNSA-N
MW146.19 g/mol
LogP2.05
Rot. Bonds1

About 3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile

3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile (PubChem CID 57276247) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile
PubChem CID57276247
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile
SMILES[H]/N=C1\C=CCC(C=CC#N)C1
InChIInChI=1S/C9H10N2/c10-6-2-4-8-3-1-5-9(11)7-8/h1-2,4-5,8,11H,3,7H2/b4-2?,11-9+
InChIKeyPTSREZPNHVRTHT-XIKIWGCNSA-N
XLogP2.05
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-Ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile
CID 57045035
3-(2-Iminocyclohexyl)prop-2-enenitrile
CID 57136003
2-Butan-2-ylcyclohexa-2,5-diene-1,4-diimine
CID 69931975
2-(2-Methylpropyl)cyclohexa-2,5-diene-1,4-diimine
CID 69932960
6-Methylcyclohex-2-en-1-imine
CID 86188349
5-Methylcyclohex-2-en-1-imine
CID 86188350
1-Cyclohex-3-en-1-ylethanimine
CID 88885301
6-Imino-4-prop-1-en-2-ylcyclohexene-1-carbonitrile
CID 89346723
4,5,6-Trimethylcyclohex-2-en-1-imine
CID 90968842
1-Cyclohex-3-en-1-ylpropan-1-imine
CID 91368930
2-Imino-5-propylcyclohex-3-ene-1-carbonitrile
CID 123153943
4,4a,5,8a-Tetrahydronaphthalene-1,8-diimine
CID 123300527

Frequently Asked Questions

What is the IUPAC name of 3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile?
The IUPAC name of 3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile (CID 57276247) is 3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile?
The canonical SMILES for 3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile is [H]/N=C1\C=CCC(C=CC#N)C1.
What is the InChIKey of 3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile?
The InChIKey is PTSREZPNHVRTHT-XIKIWGCNSA-N. The full InChI is InChI=1S/C9H10N2/c10-6-2-4-8-3-1-5-9(11)7-8/h1-2,4-5,8,11H,3,7H2/b4-2?,11-9+.
What are the key properties of 3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile?
3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile has a molecular weight of 146.19 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iminocyclohex-3-en-1-yl)prop-2-enenitrile is sourced from PubChem (CID 57276247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).