3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile

C11H14N2 — CID 11093867

IUPAC3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile
SMILESCCN=C1C=CC(CCC#N)C=C1
InChIInChI=1S/C11H14N2/c1-2-13-11-7-5-10(6-8-11)4-3-9-12/h5-8,10H,2-4H2,1H3/b13-11-
InChIKeyMCHNOCDAEVHHEZ-QBFSEMIESA-N
MW174.25 g/mol
LogP2.49
Rot. Bonds3

About 3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile

3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile (PubChem CID 11093867) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile
PubChem CID11093867
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile
SMILESCCN=C1C=CC(CCC#N)C=C1
InChIInChI=1S/C11H14N2/c1-2-13-11-7-5-10(6-8-11)4-3-9-12/h5-8,10H,2-4H2,1H3/b13-11-
InChIKeyMCHNOCDAEVHHEZ-QBFSEMIESA-N
XLogP2.49
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-6-fluoro-3-methyl-2,3-dihydropyridin-2-yl]acetonitrile
CID 173991929
(2E)-2-tert-butyliminocyclohex-3-ene-1-carbonitrile
CID 12578994
3-(5-Ethyliminocyclohex-3-en-1-yl)prop-2-enenitrile
CID 57045035
6-Methyl-2,3-dihydropyridine-2-carbonitrile
CID 89073533
6-Methyl-3-propyl-2,3-dihydropyridine
CID 90941933
N-(2-methylpropyl)but-2-enimidoyl cyanide
CID 123165582
3,6-Dimethyl-2-propan-2-yl-2,3-dihydropyridine
CID 123239018
2,4,6-Trimethyl-2,3-dihydropyridine-3-carbonitrile
CID 129196447
(Z)-2,4-dimethyl-6-methyliminohex-4-enenitrile
CID 134379235
(2Z)-N-methyl-2-(6-methylcyclohexa-2,4-dien-1-ylidene)ethanimidoyl cyanide
CID 144168249
Ethane;6-(2-methylpropyl)-2,3-dihydropyridine
CID 144183013
2-Methyl-2,3-dihydropyridine-3-carbonitrile
CID 146932935

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile?
The IUPAC name of 3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile (CID 11093867) is 3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile?
The canonical SMILES for 3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile is CCN=C1C=CC(CCC#N)C=C1.
What is the InChIKey of 3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile?
The InChIKey is MCHNOCDAEVHHEZ-QBFSEMIESA-N. The full InChI is InChI=1S/C11H14N2/c1-2-13-11-7-5-10(6-8-11)4-3-9-12/h5-8,10H,2-4H2,1H3/b13-11-.
What are the key properties of 3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile?
3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile has a molecular weight of 174.25 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyliminocyclohexa-2,5-dien-1-yl)propanenitrile is sourced from PubChem (CID 11093867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).