(2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile

C9H12N2 — CID 139385990

IUPAC(2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile
SMILESC=C(C)/C=C(C#N)\C(C)=N\C
InChIInChI=1S/C9H12N2/c1-7(2)5-9(6-10)8(3)11-4/h5H,1H2,2-4H3/b9-5-,11-8+
InChIKeyFDCKEEOXHKMYIQ-WZGGBKBVSA-N
MW148.21 g/mol
LogP2.10
Rot. Bonds2

About (2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile

(2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile (PubChem CID 139385990) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is (2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile
PubChem CID139385990
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name(2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile
SMILESC=C(C)/C=C(C#N)\C(C)=N\C
InChIInChI=1S/C9H12N2/c1-7(2)5-9(6-10)8(3)11-4/h5H,1H2,2-4H3/b9-5-,11-8+
InChIKeyFDCKEEOXHKMYIQ-WZGGBKBVSA-N
XLogP2.10
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.10
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1-fluoroethenyl)-4-methyliminopent-2-enenitrile
CID 123821610
3-Fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile
CID 123939725
6-fluoro-3,7-dimethyl-2H-azepine-5-carbonitrile
CID 144947229
2-Ethylimino-4-methyl-pent-3-enenitrile
CID 572298
[(7Z)-8,9-dicyano-2-(C-cyano-N-methylcarbonimidoyl)-9-methyliminonona-1,3,5,7-tetraenylidene]azanide
CID 59086722
[8,9-dicyano-2-(C-cyano-N-methylcarbonimidoyl)-9-methyliminonona-1,3,5,7-tetraenylidene]azanide
CID 72512162
(E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile
CID 91262022
(E)-2-ethenyl-4-methyliminopent-2-enenitrile
CID 117783478
(Z)-2-methylidene-5-methyliminohex-3-enenitrile
CID 117783479
(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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile?
The IUPAC name of (2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile (CID 139385990) is (2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile?
The canonical SMILES for (2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile is C=C(C)/C=C(C#N)\C(C)=N\C.
What is the InChIKey of (2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile?
The InChIKey is FDCKEEOXHKMYIQ-WZGGBKBVSA-N. The full InChI is InChI=1S/C9H12N2/c1-7(2)5-9(6-10)8(3)11-4/h5H,1H2,2-4H3/b9-5-,11-8+.
What are the key properties of (2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile?
(2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile has a molecular weight of 148.21 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(C,N-dimethylcarbonimidoyl)-4-methylpenta-2,4-dienenitrile is sourced from PubChem (CID 139385990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).