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

C11H14N2 — CID 57045035

IUPAC3-(5-ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile
SMILESCC/N=C1\C=CCC(C=CC#N)C1
InChIInChI=1S/C11H14N2/c1-2-13-11-7-3-5-10(9-11)6-4-8-12/h3-4,6-7,10H,2,5,9H2,1H3/b6-4?,13-11+
InChIKeyGRPCQLXRCLWXND-OHLPOSCTSA-N
MW174.25 g/mol
LogP2.49
Rot. Bonds2

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

3-(5-ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile (PubChem CID 57045035) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 3-(5-ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile
PubChem CID57045035
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name3-(5-ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile
SMILESCC/N=C1\C=CCC(C=CC#N)C1
InChIInChI=1S/C11H14N2/c1-2-13-11-7-3-5-10(9-11)6-4-8-12/h3-4,6-7,10H,2,5,9H2,1H3/b6-4?,13-11+
InChIKeyGRPCQLXRCLWXND-OHLPOSCTSA-N
XLogP2.49
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.49
H-Bond Donors ≤ 50
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

(2E)-2-tert-butyliminocyclohex-3-ene-1-carbonitrile
CID 12578994
3-(5-Iminocyclohex-3-en-1-yl)prop-2-enenitrile
CID 57276247
N-ethenyl-6-methylcyclohex-2-en-1-imine
CID 68332943
6-(3-Methylbutan-2-yl)-2,3-dihydropyridine
CID 91073798
N-butyl-5-methylcyclohex-2-en-1-imine
CID 123167409
N,4-dimethylcyclohex-2-en-1-imine
CID 123345660
N-ethyl-5,6-dimethylcyclohex-2-en-1-imine
CID 123422569
N-methyl-6-propylcyclohex-2-en-1-imine
CID 123602981
N-methyl-6-propan-2-ylcyclohex-2-en-1-imine
CID 123690471
5-butan-2-yl-6-[(Z)-but-1-enyl]-2,3-dihydropyrazine
CID 123904438
N-ethyl-5-methylcyclohex-2-en-1-imine
CID 123916933
N,5-dimethylcyclohex-2-en-1-imine
CID 123944971

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile?
The IUPAC name of 3-(5-ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile (CID 57045035) is 3-(5-ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile?
The canonical SMILES for 3-(5-ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile is CC/N=C1\C=CCC(C=CC#N)C1.
What is the InChIKey of 3-(5-ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile?
The InChIKey is GRPCQLXRCLWXND-OHLPOSCTSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-13-11-7-3-5-10(9-11)6-4-8-12/h3-4,6-7,10H,2,5,9H2,1H3/b6-4?,13-11+.
What are the key properties of 3-(5-ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile?
3-(5-ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile has a molecular weight of 174.25 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile is sourced from PubChem (CID 57045035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).