2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile

C10H10N2 — CID 143128859

IUPAC2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile
SMILESC/N=C/C(C#N)=C1C=CCC=C1
InChIInChI=1S/C10H10N2/c1-12-8-10(7-11)9-5-3-2-4-6-9/h3-6,8H,2H2,1H3/b12-8+
InChIKeyNHMDRXBZQDYFOS-XYOKQWHBSA-N
MW158.20 g/mol
LogP2.02
Rot. Bonds1

About 2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile

2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile (PubChem CID 143128859) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile.

Molecular Properties

Compound Name2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile
PubChem CID143128859
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile
SMILESC/N=C/C(C#N)=C1C=CCC=C1
InChIInChI=1S/C10H10N2/c1-12-8-10(7-11)9-5-3-2-4-6-9/h3-6,8H,2H2,1H3/b12-8+
InChIKeyNHMDRXBZQDYFOS-XYOKQWHBSA-N
XLogP2.02
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.02
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,4E,6Z)-2-ethenyl-4-ethyl-3-(2-fluoroethyliminomethyl)-5,7,9-trimethyldeca-2,4,6,9-tetraenenitrile
CID 132110168
(5Z,7E,9E)-9-(1-fluoroethyl)-4-methyl-6-(methyliminomethyl)dodeca-3,5,7,9-tetraenenitrile
CID 155442333
Pyridin-3-ylidene malononitrile
CID 129787803
(3,7-Dimethyl-octa-2,4,6-trienylideneamino)-acetonitrile
CID 5371973
1-phenyl-N-propylmethanimine;yttrium
CID 58003847
5-[(Z)-but-1-enyl]-2,3-dihydropyridine
CID 68208469
2,3-Dihydropyridine-5-carbonitrile
CID 70043575
1-cyclohexa-1,5-dien-1-yl-N-methylmethanimine
CID 89102190
(Z,2E)-2-(2-methyliminoethylidene)pent-3-enenitrile
CID 89984254
(2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-imine
CID 90455380
4-Methanimidoyl-2,3-dimethylhexa-2,4-dienenitrile
CID 91008141
1-cyclohexa-1,5-dien-1-yl-N-ethylmethanimine
CID 91448466

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile?
The IUPAC name of 2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile (CID 143128859) is 2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile.
What is the SMILES notation for 2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile?
The canonical SMILES for 2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile is C/N=C/C(C#N)=C1C=CCC=C1.
What is the InChIKey of 2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile?
The InChIKey is NHMDRXBZQDYFOS-XYOKQWHBSA-N. The full InChI is InChI=1S/C10H10N2/c1-12-8-10(7-11)9-5-3-2-4-6-9/h3-6,8H,2H2,1H3/b12-8+.
What are the key properties of 2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile?
2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile has a molecular weight of 158.20 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,5-dien-1-ylidene-3-methyliminopropanenitrile is sourced from PubChem (CID 143128859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).