3-imino-2-methylidenebutanal

C5H7NO — CID 142923038

IUPAC3-imino-2-methylidenebutanal
SMILES[H]/N=C(\C)C(=C)C=O
InChIInChI=1S/C5H7NO/c1-4(3-7)5(2)6/h3,6H,1H2,2H3/b6-5+
InChIKeySSNCYILLCIWLQQ-AATRIKPKSA-N
MW97.12 g/mol
LogP0.78
Rot. Bonds2

About 3-imino-2-methylidenebutanal

3-imino-2-methylidenebutanal (PubChem CID 142923038) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 3-imino-2-methylidenebutanal.

Molecular Properties

Compound Name3-imino-2-methylidenebutanal
PubChem CID142923038
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name3-imino-2-methylidenebutanal
SMILES[H]/N=C(\C)C(=C)C=O
InChIInChI=1S/C5H7NO/c1-4(3-7)5(2)6/h3,6H,1H2,2H3/b6-5+
InChIKeySSNCYILLCIWLQQ-AATRIKPKSA-N
XLogP0.78
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.78
H-Bond Donors ≤ 51
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

(E)-2-ethanimidoylbut-2-enal
CID 91129706
2-Methylidene-3-methyliminobutanal
CID 123318056
(E)-2-ethanimidoyl-4-iminopent-2-enal
CID 142310890
(2E)-2-(hydroxymethylidene)-3-iminobutanal
CID 142620504

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-methylidenebutanal?
The IUPAC name of 3-imino-2-methylidenebutanal (CID 142923038) is 3-imino-2-methylidenebutanal.
What is the SMILES notation for 3-imino-2-methylidenebutanal?
The canonical SMILES for 3-imino-2-methylidenebutanal is [H]/N=C(\C)C(=C)C=O.
What is the InChIKey of 3-imino-2-methylidenebutanal?
The InChIKey is SSNCYILLCIWLQQ-AATRIKPKSA-N. The full InChI is InChI=1S/C5H7NO/c1-4(3-7)5(2)6/h3,6H,1H2,2H3/b6-5+.
What are the key properties of 3-imino-2-methylidenebutanal?
3-imino-2-methylidenebutanal has a molecular weight of 97.12 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-methylidenebutanal is sourced from PubChem (CID 142923038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).