(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile

C7H10N2 — CID 142380160

IUPAC(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile
SMILESC/C=C(C#N)\C(C)=N\C
InChIInChI=1S/C7H10N2/c1-4-7(5-8)6(2)9-3/h4H,1-3H3/b7-4-,9-6+
InChIKeyJWPWMAOUBHHVDF-WCXGJSBASA-N
MW122.17 g/mol
LogP1.55
Rot. Bonds1

About (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile

(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile (PubChem CID 142380160) has the molecular formula C7H10N2 and a molecular weight of 122.17 g/mol. Its IUPAC name is (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile
PubChem CID142380160
Molecular FormulaC7H10N2
Molecular Weight122.17 g/mol
Exact Mass122.08
IUPAC Name(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile
SMILESC/C=C(C#N)\C(C)=N\C
InChIInChI=1S/C7H10N2/c1-4-7(5-8)6(2)9-3/h4H,1-3H3/b7-4-,9-6+
InChIKeyJWPWMAOUBHHVDF-WCXGJSBASA-N
XLogP1.55
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.55
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

(Z)-2-cyano-N-methylpent-2-enimidoyl fluoride
CID 166104395
2-Ethylimino-4-methyl-pent-3-enenitrile
CID 572298
4-Methyliminopent-2-enedinitrile
CID 5368434
(E)-2-ethanimidoylbut-2-enenitrile
CID 118615628
(E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile
CID 123328094
(Z)-2-methylidene-3-methyliminohex-4-enenitrile
CID 123452029
(E)-2-ethanimidoylpent-2-enenitrile
CID 123542289
(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
6-Methyl-2,3-dihydropyridine-4-carbonitrile
CID 129260230

Frequently Asked Questions

What is the IUPAC name of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile?
The IUPAC name of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile (CID 142380160) is (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile.
What is the SMILES notation for (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile?
The canonical SMILES for (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile is C/C=C(C#N)\C(C)=N\C.
What is the InChIKey of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile?
The InChIKey is JWPWMAOUBHHVDF-WCXGJSBASA-N. The full InChI is InChI=1S/C7H10N2/c1-4-7(5-8)6(2)9-3/h4H,1-3H3/b7-4-,9-6+.
What are the key properties of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile?
(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile has a molecular weight of 122.17 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile is sourced from PubChem (CID 142380160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).