2-oxobutylidenecarbamic acid

C5H7NO3 — CID 123339890

IUPAC2-oxobutylidenecarbamic acid
SMILESCCC(=O)C=NC(=O)O
InChIInChI=1S/C5H7NO3/c1-2-4(7)3-6-5(8)9/h3H,2H2,1H3,(H,8,9)
InChIKeyXTSYQLMSRRFEJA-UHFFFAOYSA-N
MW129.11 g/mol
LogP0.71
Rot. Bonds2

About 2-oxobutylidenecarbamic acid

2-oxobutylidenecarbamic acid (PubChem CID 123339890) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is 2-oxobutylidenecarbamic acid.

Molecular Properties

Compound Name2-oxobutylidenecarbamic acid
PubChem CID123339890
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name2-oxobutylidenecarbamic acid
SMILESCCC(=O)C=NC(=O)O
InChIInChI=1S/C5H7NO3/c1-2-4(7)3-6-5(8)9/h3H,2H2,1H3,(H,8,9)
InChIKeyXTSYQLMSRRFEJA-UHFFFAOYSA-N
XLogP0.71
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxobutylidenecarbamic acid?
The IUPAC name of 2-oxobutylidenecarbamic acid (CID 123339890) is 2-oxobutylidenecarbamic acid.
What is the SMILES notation for 2-oxobutylidenecarbamic acid?
The canonical SMILES for 2-oxobutylidenecarbamic acid is CCC(=O)C=NC(=O)O.
What is the InChIKey of 2-oxobutylidenecarbamic acid?
The InChIKey is XTSYQLMSRRFEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c1-2-4(7)3-6-5(8)9/h3H,2H2,1H3,(H,8,9).
What are the key properties of 2-oxobutylidenecarbamic acid?
2-oxobutylidenecarbamic acid has a molecular weight of 129.11 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutylidenecarbamic acid is sourced from PubChem (CID 123339890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).