4-amino-2-methyliminobut-3-enal

C5H8N2O — CID 159791397

IUPAC4-amino-2-methyliminobut-3-enal
SMILESC/N=C(\C=O)C=CN
InChIInChI=1S/C5H8N2O/c1-7-5(4-8)2-3-6/h2-4H,6H2,1H3/b3-2?,7-5-
InChIKeyVJTFXVJQXAAUOY-DEABQWKPSA-N
MW112.13 g/mol
LogP-0.27
Rot. Bonds2

About 4-amino-2-methyliminobut-3-enal

4-amino-2-methyliminobut-3-enal (PubChem CID 159791397) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 4-amino-2-methyliminobut-3-enal.

Molecular Properties

Compound Name4-amino-2-methyliminobut-3-enal
PubChem CID159791397
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name4-amino-2-methyliminobut-3-enal
SMILESC/N=C(\C=O)C=CN
InChIInChI=1S/C5H8N2O/c1-7-5(4-8)2-3-6/h2-4H,6H2,1H3/b3-2?,7-5-
InChIKeyVJTFXVJQXAAUOY-DEABQWKPSA-N
XLogP-0.27
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-amino-2-methyliminobut-3-enal?
The IUPAC name of 4-amino-2-methyliminobut-3-enal (CID 159791397) is 4-amino-2-methyliminobut-3-enal.
What is the SMILES notation for 4-amino-2-methyliminobut-3-enal?
The canonical SMILES for 4-amino-2-methyliminobut-3-enal is C/N=C(\C=O)C=CN.
What is the InChIKey of 4-amino-2-methyliminobut-3-enal?
The InChIKey is VJTFXVJQXAAUOY-DEABQWKPSA-N. The full InChI is InChI=1S/C5H8N2O/c1-7-5(4-8)2-3-6/h2-4H,6H2,1H3/b3-2?,7-5-.
What are the key properties of 4-amino-2-methyliminobut-3-enal?
4-amino-2-methyliminobut-3-enal has a molecular weight of 112.13 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyliminobut-3-enal is sourced from PubChem (CID 159791397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).