2-nitrosobutanoic acid

C4H7NO3 — CID 19418302

IUPAC2-nitrosobutanoic acid
SMILESCCC(N=O)C(=O)O
InChIInChI=1S/C4H7NO3/c1-2-3(5-8)4(6)7/h3H,2H2,1H3,(H,6,7)
InChIKeyLUTXFGQSJVFZRA-UHFFFAOYSA-N
MW117.10 g/mol
LogP0.62
Rot. Bonds3

About 2-nitrosobutanoic acid

2-nitrosobutanoic acid (PubChem CID 19418302) has the molecular formula C4H7NO3 and a molecular weight of 117.10 g/mol. Its IUPAC name is 2-nitrosobutanoic acid.

Molecular Properties

Compound Name2-nitrosobutanoic acid
PubChem CID19418302
Molecular FormulaC4H7NO3
Molecular Weight117.10 g/mol
Exact Mass117.04
IUPAC Name2-nitrosobutanoic acid
SMILESCCC(N=O)C(=O)O
InChIInChI=1S/C4H7NO3/c1-2-3(5-8)4(6)7/h3H,2H2,1H3,(H,6,7)
InChIKeyLUTXFGQSJVFZRA-UHFFFAOYSA-N
XLogP0.62
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.10
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-nitrosobutanoic acid?
The IUPAC name of 2-nitrosobutanoic acid (CID 19418302) is 2-nitrosobutanoic acid.
What is the SMILES notation for 2-nitrosobutanoic acid?
The canonical SMILES for 2-nitrosobutanoic acid is CCC(N=O)C(=O)O.
What is the InChIKey of 2-nitrosobutanoic acid?
The InChIKey is LUTXFGQSJVFZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3/c1-2-3(5-8)4(6)7/h3H,2H2,1H3,(H,6,7).
What are the key properties of 2-nitrosobutanoic acid?
2-nitrosobutanoic acid has a molecular weight of 117.10 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrosobutanoic acid is sourced from PubChem (CID 19418302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).