(E)-3-amino-2-methanimidoylbut-2-enoic acid

C5H8N2O2 — CID 142010241

IUPAC(E)-3-amino-2-methanimidoylbut-2-enoic acid
SMILES[H]/N=C/C(C(=O)O)=C(/C)N
InChIInChI=1S/C5H8N2O2/c1-3(7)4(2-6)5(8)9/h2,6H,7H2,1H3,(H,8,9)/b4-3+,6-2+
InChIKeyYEUMJBVDCGWMAB-RPCHPSCSSA-N
MW128.13 g/mol
LogP-0.05
Rot. Bonds2

About (E)-3-amino-2-methanimidoylbut-2-enoic acid

(E)-3-amino-2-methanimidoylbut-2-enoic acid (PubChem CID 142010241) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is (E)-3-amino-2-methanimidoylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-methanimidoylbut-2-enoic acid
PubChem CID142010241
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name(E)-3-amino-2-methanimidoylbut-2-enoic acid
SMILES[H]/N=C/C(C(=O)O)=C(/C)N
InChIInChI=1S/C5H8N2O2/c1-3(7)4(2-6)5(8)9/h2,6H,7H2,1H3,(H,8,9)/b4-3+,6-2+
InChIKeyYEUMJBVDCGWMAB-RPCHPSCSSA-N
XLogP-0.05
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-methanimidoylbut-2-enoic acid?
The IUPAC name of (E)-3-amino-2-methanimidoylbut-2-enoic acid (CID 142010241) is (E)-3-amino-2-methanimidoylbut-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-methanimidoylbut-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-methanimidoylbut-2-enoic acid is [H]/N=C/C(C(=O)O)=C(/C)N.
What is the InChIKey of (E)-3-amino-2-methanimidoylbut-2-enoic acid?
The InChIKey is YEUMJBVDCGWMAB-RPCHPSCSSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-3(7)4(2-6)5(8)9/h2,6H,7H2,1H3,(H,8,9)/b4-3+,6-2+.
What are the key properties of (E)-3-amino-2-methanimidoylbut-2-enoic acid?
(E)-3-amino-2-methanimidoylbut-2-enoic acid has a molecular weight of 128.13 g/mol, XLogP of -0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-methanimidoylbut-2-enoic acid is sourced from PubChem (CID 142010241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).