2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile

C8H12N2 — CID 143444705

IUPAC2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile
SMILESC/N=C(\C)C(C#N)=C(C)C
InChIInChI=1S/C8H12N2/c1-6(2)8(5-9)7(3)10-4/h1-4H3/b10-7+
InChIKeyXZWXCMVZHWTUTC-JXMROGBWSA-N
MW136.20 g/mol
LogP1.94
Rot. Bonds1

About 2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile

2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile (PubChem CID 143444705) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile.

Molecular Properties

Compound Name2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile
PubChem CID143444705
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile
SMILESC/N=C(\C)C(C#N)=C(C)C
InChIInChI=1S/C8H12N2/c1-6(2)8(5-9)7(3)10-4/h1-4H3/b10-7+
InChIKeyXZWXCMVZHWTUTC-JXMROGBWSA-N
XLogP1.94
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.94
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'}

Analyze 2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,6-trimethyl-2H-pyridin-2-ide-5-carbonitrile;yttrium
CID 59297075
2-Ethanimidoyl-3-methylbut-2-enenitrile
CID 123280745
(E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile
CID 123328094
(Z)-2-methylidene-3-methyliminohex-4-enenitrile
CID 123452029
(2E)-2-methyl-4-methyliminohexa-2,5-dienenitrile
CID 123676535
(2Z)-2-(cyclopropylmethylidene)-3-methyliminobutanenitrile
CID 123749393
5-Methyl-3-methylimino-2-propan-2-ylidenehex-4-enenitrile
CID 123764276
(2E)-2-ethylidene-5-methyl-3-methyliminohex-4-enenitrile
CID 123919888
3,6-Dimethyl-2,3-dihydropyridine-5-carbonitrile
CID 137427570
(2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile
CID 139385990
3-methyl-2-[(Z)-C-methyl-N-sulfanylcarbonimidoyl]but-2-enenitrile
CID 141823343
(Z)-N,3-dimethylpent-2-enimidoyl cyanide
CID 142029984

Frequently Asked Questions

What is the IUPAC name of 2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile?
The IUPAC name of 2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile (CID 143444705) is 2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile.
What is the SMILES notation for 2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile?
The canonical SMILES for 2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile is C/N=C(\C)C(C#N)=C(C)C.
What is the InChIKey of 2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile?
The InChIKey is XZWXCMVZHWTUTC-JXMROGBWSA-N. The full InChI is InChI=1S/C8H12N2/c1-6(2)8(5-9)7(3)10-4/h1-4H3/b10-7+.
What are the key properties of 2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile?
2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile has a molecular weight of 136.20 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enenitrile is sourced from PubChem (CID 143444705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).