2-cyano-3-oxocyclopropene-1-carboxylic acid

C5HNO3 — CID 118306704

IUPAC2-cyano-3-oxocyclopropene-1-carboxylic acid
SMILESN#Cc1c(C(=O)O)c1=O
InChIInChI=1S/C5HNO3/c6-1-2-3(4(2)7)5(8)9/h(H,8,9)
InChIKeyXRBOOMSAAIEPLG-UHFFFAOYSA-N
MW123.07 g/mol
LogP-0.51
Rot. Bonds1

About 2-cyano-3-oxocyclopropene-1-carboxylic acid

2-cyano-3-oxocyclopropene-1-carboxylic acid (PubChem CID 118306704) has the molecular formula C5HNO3 and a molecular weight of 123.07 g/mol. Its IUPAC name is 2-cyano-3-oxocyclopropene-1-carboxylic acid.

Molecular Properties

Compound Name2-cyano-3-oxocyclopropene-1-carboxylic acid
PubChem CID118306704
Molecular FormulaC5HNO3
Molecular Weight123.07 g/mol
Exact Mass123.00
IUPAC Name2-cyano-3-oxocyclopropene-1-carboxylic acid
SMILESN#Cc1c(C(=O)O)c1=O
InChIInChI=1S/C5HNO3/c6-1-2-3(4(2)7)5(8)9/h(H,8,9)
InChIKeyXRBOOMSAAIEPLG-UHFFFAOYSA-N
XLogP-0.51
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.07
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-oxocyclopropene-1-carboxylic acid?
The IUPAC name of 2-cyano-3-oxocyclopropene-1-carboxylic acid (CID 118306704) is 2-cyano-3-oxocyclopropene-1-carboxylic acid.
What is the SMILES notation for 2-cyano-3-oxocyclopropene-1-carboxylic acid?
The canonical SMILES for 2-cyano-3-oxocyclopropene-1-carboxylic acid is N#Cc1c(C(=O)O)c1=O.
What is the InChIKey of 2-cyano-3-oxocyclopropene-1-carboxylic acid?
The InChIKey is XRBOOMSAAIEPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HNO3/c6-1-2-3(4(2)7)5(8)9/h(H,8,9).
What are the key properties of 2-cyano-3-oxocyclopropene-1-carboxylic acid?
2-cyano-3-oxocyclopropene-1-carboxylic acid has a molecular weight of 123.07 g/mol, XLogP of -0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-oxocyclopropene-1-carboxylic acid is sourced from PubChem (CID 118306704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).