2-iminobut-3-enal

C4H5NO — CID 57158756

IUPAC2-iminobut-3-enal
SMILES[H]/N=C(\C=C)C=O
InChIInChI=1S/C4H5NO/c1-2-4(5)3-6/h2-3,5H,1H2/b5-4+
InChIKeyAPRIYQSJUMVTLM-SNAWJCMRSA-N
MW83.09 g/mol
LogP0.39
Rot. Bonds2

About 2-iminobut-3-enal

2-iminobut-3-enal (PubChem CID 57158756) has the molecular formula C4H5NO and a molecular weight of 83.09 g/mol. Its IUPAC name is 2-iminobut-3-enal.

Molecular Properties

Compound Name2-iminobut-3-enal
PubChem CID57158756
Molecular FormulaC4H5NO
Molecular Weight83.09 g/mol
Exact Mass83.04
IUPAC Name2-iminobut-3-enal
SMILES[H]/N=C(\C=C)C=O
InChIInChI=1S/C4H5NO/c1-2-4(5)3-6/h2-3,5H,1H2/b5-4+
InChIKeyAPRIYQSJUMVTLM-SNAWJCMRSA-N
XLogP0.39
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.09
LogP ≤ 50.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-iminobut-3-enal?
The IUPAC name of 2-iminobut-3-enal (CID 57158756) is 2-iminobut-3-enal.
What is the SMILES notation for 2-iminobut-3-enal?
The canonical SMILES for 2-iminobut-3-enal is [H]/N=C(\C=C)C=O.
What is the InChIKey of 2-iminobut-3-enal?
The InChIKey is APRIYQSJUMVTLM-SNAWJCMRSA-N. The full InChI is InChI=1S/C4H5NO/c1-2-4(5)3-6/h2-3,5H,1H2/b5-4+.
What are the key properties of 2-iminobut-3-enal?
2-iminobut-3-enal has a molecular weight of 83.09 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iminobut-3-enal is sourced from PubChem (CID 57158756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).