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

C7H11NO — CID 142620628

IUPAC(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal
SMILESC/C=C(C=O)\C(C)=N\C
InChIInChI=1S/C7H11NO/c1-4-7(5-9)6(2)8-3/h4-5H,1-3H3/b7-4-,8-6+
InChIKeyWTMUZHJNOSVQNZ-ZJLRGQKUSA-N
MW125.17 g/mol
LogP1.22
Rot. Bonds2

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

(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal (PubChem CID 142620628) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal.

Molecular Properties

Compound Name(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal
PubChem CID142620628
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal
SMILESC/C=C(C=O)\C(C)=N\C
InChIInChI=1S/C7H11NO/c1-4-7(5-9)6(2)8-3/h4-5H,1-3H3/b7-4-,8-6+
InChIKeyWTMUZHJNOSVQNZ-ZJLRGQKUSA-N
XLogP1.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(C,N-dimethylcarbonimidoyl)-4-fluoropenta-2,4-dienal
CID 143720354
(E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enal
CID 144210147
(E)-2-[N-propan-2-yl-C-(trifluoromethyl)carbonimidoyl]but-2-enal
CID 144379115
(E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal
CID 155718501
4-Methyl-2-methyliminopent-3-enal
CID 87414246
(E)-4-imino-2-methylpent-2-enal
CID 89139086
6-Propa-1,2-dienyl-2,3-dihydropyridine-5-carbaldehyde
CID 89268689
2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enal
CID 89343663
(Z)-4-methyliminopent-2-enal
CID 89878791
(E)-2-ethanimidoylbut-2-enal
CID 91129706
2-Methylidene-3-methyliminobutanal
CID 123318056
(E)-4-methyliminohex-2-enal
CID 123369901

Frequently Asked Questions

What is the IUPAC name of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal?
The IUPAC name of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal (CID 142620628) is (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal.
What is the SMILES notation for (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal?
The canonical SMILES for (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal is C/C=C(C=O)\C(C)=N\C.
What is the InChIKey of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal?
The InChIKey is WTMUZHJNOSVQNZ-ZJLRGQKUSA-N. The full InChI is InChI=1S/C7H11NO/c1-4-7(5-9)6(2)8-3/h4-5H,1-3H3/b7-4-,8-6+.
What are the key properties of (E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal?
(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enal has a molecular weight of 125.17 g/mol, XLogP of 1.22, 2 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-enal is sourced from PubChem (CID 142620628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).