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

C9H16N2 — CID 142380159

IUPAC(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile;ethane
SMILESC/C=C(C#N)\C(C)=N\C.CC
InChIInChI=1S/C7H10N2.C2H6/c1-4-7(5-8)6(2)9-3;1-2/h4H,1-3H3;1-2H3/b7-4-,9-6+;
InChIKeyBUCHZBYUSMCVCL-XEAPTMNZSA-N
MW152.24 g/mol
LogP2.57
Rot. Bonds1

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

(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile;ethane (PubChem CID 142380159) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile;ethane.

Molecular Properties

Compound Name(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile;ethane
PubChem CID142380159
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile;ethane
SMILESC/C=C(C#N)\C(C)=N\C.CC
InChIInChI=1S/C7H10N2.C2H6/c1-4-7(5-8)6(2)9-3;1-2/h4H,1-3H3;1-2H3/b7-4-,9-6+;
InChIKeyBUCHZBYUSMCVCL-XEAPTMNZSA-N
XLogP2.57
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.57
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

3-Fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile
CID 123939725
2-Ethylimino-4-methyl-pent-3-enenitrile
CID 572298
(E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile
CID 123328094
2,6-Dimethyl-2,3-dihydropyridine-3,5-dicarbonitrile
CID 123442377
(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
2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile
CID 123918081
(2E)-2-ethylidene-5-methyl-3-methyliminohex-4-enenitrile
CID 123919888
(3Z,5E,8E,11Z)-3,6,9-trimethyl-2-methylidene-7-methyliminotetradeca-3,5,8,11-tetraenenitrile
CID 126491160
3,6-Dimethyl-2,3-dihydropyridine-5-carbonitrile
CID 137427570

Frequently Asked Questions

What is the IUPAC name of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile;ethane?
The IUPAC name of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile;ethane (CID 142380159) is (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile;ethane.
What is the SMILES notation for (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile;ethane?
The canonical SMILES for (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile;ethane is C/C=C(C#N)\C(C)=N\C.CC.
What is the InChIKey of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile;ethane?
The InChIKey is BUCHZBYUSMCVCL-XEAPTMNZSA-N. The full InChI is InChI=1S/C7H10N2.C2H6/c1-4-7(5-8)6(2)9-3;1-2/h4H,1-3H3;1-2H3/b7-4-,9-6+;.
What are the key properties of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile;ethane?
(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile;ethane has a molecular weight of 152.24 g/mol, XLogP of 2.57, 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;ethane is sourced from PubChem (CID 142380159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).