4-amino-3-imino-2-oxobutanamide

C4H7N3O2 — CID 91023014

IUPAC4-amino-3-imino-2-oxobutanamide
SMILES[H]/N=C(\CN)C(=O)C(N)=O
InChIInChI=1S/C4H7N3O2/c5-1-2(6)3(8)4(7)9/h6H,1,5H2,(H2,7,9)/b6-2+
InChIKeyLNBZQSYJWJTUTO-QHHAFSJGSA-N
MW129.12 g/mol
LogP-1.98
Rot. Bonds3

About 4-amino-3-imino-2-oxobutanamide

4-amino-3-imino-2-oxobutanamide (PubChem CID 91023014) has the molecular formula C4H7N3O2 and a molecular weight of 129.12 g/mol. Its IUPAC name is 4-amino-3-imino-2-oxobutanamide.

Molecular Properties

Compound Name4-amino-3-imino-2-oxobutanamide
PubChem CID91023014
Molecular FormulaC4H7N3O2
Molecular Weight129.12 g/mol
Exact Mass129.05
IUPAC Name4-amino-3-imino-2-oxobutanamide
SMILES[H]/N=C(\CN)C(=O)C(N)=O
InChIInChI=1S/C4H7N3O2/c5-1-2(6)3(8)4(7)9/h6H,1,5H2,(H2,7,9)/b6-2+
InChIKeyLNBZQSYJWJTUTO-QHHAFSJGSA-N
XLogP-1.98
TPSA110.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 5-1.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Amino-2-imino-3-oxobutanamide
CID 91322697
[(1S)-2-imino-3,4-dioxocyclobutyl]azanium
CID 7157362
(3S)-3-amino-4-iminocyclobutane-1,2-dione
CID 7157363

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-imino-2-oxobutanamide?
The IUPAC name of 4-amino-3-imino-2-oxobutanamide (CID 91023014) is 4-amino-3-imino-2-oxobutanamide.
What is the SMILES notation for 4-amino-3-imino-2-oxobutanamide?
The canonical SMILES for 4-amino-3-imino-2-oxobutanamide is [H]/N=C(\CN)C(=O)C(N)=O.
What is the InChIKey of 4-amino-3-imino-2-oxobutanamide?
The InChIKey is LNBZQSYJWJTUTO-QHHAFSJGSA-N. The full InChI is InChI=1S/C4H7N3O2/c5-1-2(6)3(8)4(7)9/h6H,1,5H2,(H2,7,9)/b6-2+.
What are the key properties of 4-amino-3-imino-2-oxobutanamide?
4-amino-3-imino-2-oxobutanamide has a molecular weight of 129.12 g/mol, XLogP of -1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-imino-2-oxobutanamide is sourced from PubChem (CID 91023014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).