2-nitro-3-oxobutanoic acid

C4H5NO5 — CID 19812455

IUPAC2-nitro-3-oxobutanoic acid
SMILESCC(=O)C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H5NO5/c1-2(6)3(4(7)8)5(9)10/h3H,1H3,(H,7,8)
InChIKeyLVVMFZXYUHTOLF-UHFFFAOYSA-N
MW147.09 g/mol
LogP-0.69
Rot. Bonds3

About 2-nitro-3-oxobutanoic acid

2-nitro-3-oxobutanoic acid (PubChem CID 19812455) has the molecular formula C4H5NO5 and a molecular weight of 147.09 g/mol. Its IUPAC name is 2-nitro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-nitro-3-oxobutanoic acid
PubChem CID19812455
Molecular FormulaC4H5NO5
Molecular Weight147.09 g/mol
Exact Mass147.02
IUPAC Name2-nitro-3-oxobutanoic acid
SMILESCC(=O)C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H5NO5/c1-2(6)3(4(7)8)5(9)10/h3H,1H3,(H,7,8)
InChIKeyLVVMFZXYUHTOLF-UHFFFAOYSA-N
XLogP-0.69
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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': 'beta-keto/anhydride', '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 2-nitro-3-oxobutanoic acid?
The IUPAC name of 2-nitro-3-oxobutanoic acid (CID 19812455) is 2-nitro-3-oxobutanoic acid.
What is the SMILES notation for 2-nitro-3-oxobutanoic acid?
The canonical SMILES for 2-nitro-3-oxobutanoic acid is CC(=O)C(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-oxobutanoic acid?
The InChIKey is LVVMFZXYUHTOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO5/c1-2(6)3(4(7)8)5(9)10/h3H,1H3,(H,7,8).
What are the key properties of 2-nitro-3-oxobutanoic acid?
2-nitro-3-oxobutanoic acid has a molecular weight of 147.09 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-oxobutanoic acid is sourced from PubChem (CID 19812455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).