3-nitro-4-oxobutanoic acid

C4H5NO5 — CID 54476843

IUPAC3-nitro-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H5NO5/c6-2-3(5(9)10)1-4(7)8/h2-3H,1H2,(H,7,8)
InChIKeyRXRZTEVNVHKABV-UHFFFAOYSA-N
MW147.09 g/mol
LogP-0.69
Rot. Bonds4

About 3-nitro-4-oxobutanoic acid

3-nitro-4-oxobutanoic acid (PubChem CID 54476843) has the molecular formula C4H5NO5 and a molecular weight of 147.09 g/mol. Its IUPAC name is 3-nitro-4-oxobutanoic acid.

Molecular Properties

Compound Name3-nitro-4-oxobutanoic acid
PubChem CID54476843
Molecular FormulaC4H5NO5
Molecular Weight147.09 g/mol
Exact Mass147.02
IUPAC Name3-nitro-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H5NO5/c6-2-3(5(9)10)1-4(7)8/h2-3H,1H2,(H,7,8)
InChIKeyRXRZTEVNVHKABV-UHFFFAOYSA-N
XLogP-0.69
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.09
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-nitro-4-oxobutanoic acid?
The IUPAC name of 3-nitro-4-oxobutanoic acid (CID 54476843) is 3-nitro-4-oxobutanoic acid.
What is the SMILES notation for 3-nitro-4-oxobutanoic acid?
The canonical SMILES for 3-nitro-4-oxobutanoic acid is O=CC(CC(=O)O)[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-oxobutanoic acid?
The InChIKey is RXRZTEVNVHKABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO5/c6-2-3(5(9)10)1-4(7)8/h2-3H,1H2,(H,7,8).
What are the key properties of 3-nitro-4-oxobutanoic acid?
3-nitro-4-oxobutanoic acid has a molecular weight of 147.09 g/mol, XLogP of -0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-oxobutanoic acid is sourced from PubChem (CID 54476843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).