2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid

C5H9N3O3 — CID 55256036

IUPAC2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid
SMILESCC(=O)C(C(=O)O)/C(N)=N/N
InChIInChI=1S/C5H9N3O3/c1-2(9)3(5(10)11)4(6)8-7/h3H,7H2,1H3,(H2,6,8)(H,10,11)
InChIKeyHTYINRVXXRMTNT-UHFFFAOYSA-N
MW159.15 g/mol
LogP-1.49
Rot. Bonds3

About 2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid

2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid (PubChem CID 55256036) has the molecular formula C5H9N3O3 and a molecular weight of 159.15 g/mol. Its IUPAC name is 2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid
PubChem CID55256036
Molecular FormulaC5H9N3O3
Molecular Weight159.15 g/mol
Exact Mass159.06
IUPAC Name2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid
SMILESCC(=O)C(C(=O)O)/C(N)=N/N
InChIInChI=1S/C5H9N3O3/c1-2(9)3(5(10)11)4(6)8-7/h3H,7H2,1H3,(H2,6,8)(H,10,11)
InChIKeyHTYINRVXXRMTNT-UHFFFAOYSA-N
XLogP-1.49
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid?
The IUPAC name of 2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid (CID 55256036) is 2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid.
What is the SMILES notation for 2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid?
The canonical SMILES for 2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid is CC(=O)C(C(=O)O)/C(N)=N/N.
What is the InChIKey of 2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid?
The InChIKey is HTYINRVXXRMTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O3/c1-2(9)3(5(10)11)4(6)8-7/h3H,7H2,1H3,(H2,6,8)(H,10,11).
What are the key properties of 2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid?
2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid has a molecular weight of 159.15 g/mol, XLogP of -1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-C-aminocarbonohydrazonoyl]-3-oxobutanoic acid is sourced from PubChem (CID 55256036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).