(E)-3-amino-2-ethanimidoylbut-2-enal

C6H10N2O — CID 143643971

IUPAC(E)-3-amino-2-ethanimidoylbut-2-enal
SMILES[H]/N=C(C)/C(C=O)=C(/C)N
InChIInChI=1S/C6H10N2O/c1-4(7)6(3-9)5(2)8/h3,7H,8H2,1-2H3/b6-5-,7-4+
InChIKeyXMMCSNSKUIELTQ-IUQJDUBZSA-N
MW126.16 g/mol
LogP0.46
Rot. Bonds2

About (E)-3-amino-2-ethanimidoylbut-2-enal

(E)-3-amino-2-ethanimidoylbut-2-enal (PubChem CID 143643971) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is (E)-3-amino-2-ethanimidoylbut-2-enal.

Molecular Properties

Compound Name(E)-3-amino-2-ethanimidoylbut-2-enal
PubChem CID143643971
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name(E)-3-amino-2-ethanimidoylbut-2-enal
SMILES[H]/N=C(C)/C(C=O)=C(/C)N
InChIInChI=1S/C6H10N2O/c1-4(7)6(3-9)5(2)8/h3,7H,8H2,1-2H3/b6-5-,7-4+
InChIKeyXMMCSNSKUIELTQ-IUQJDUBZSA-N
XLogP0.46
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze (E)-3-amino-2-ethanimidoylbut-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-ethanimidoylbut-2-enal?
The IUPAC name of (E)-3-amino-2-ethanimidoylbut-2-enal (CID 143643971) is (E)-3-amino-2-ethanimidoylbut-2-enal.
What is the SMILES notation for (E)-3-amino-2-ethanimidoylbut-2-enal?
The canonical SMILES for (E)-3-amino-2-ethanimidoylbut-2-enal is [H]/N=C(C)/C(C=O)=C(/C)N.
What is the InChIKey of (E)-3-amino-2-ethanimidoylbut-2-enal?
The InChIKey is XMMCSNSKUIELTQ-IUQJDUBZSA-N. The full InChI is InChI=1S/C6H10N2O/c1-4(7)6(3-9)5(2)8/h3,7H,8H2,1-2H3/b6-5-,7-4+.
What are the key properties of (E)-3-amino-2-ethanimidoylbut-2-enal?
(E)-3-amino-2-ethanimidoylbut-2-enal has a molecular weight of 126.16 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-ethanimidoylbut-2-enal is sourced from PubChem (CID 143643971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).