2-(oxomethylidene)cyclopropane-1-carboxylic acid

C5H4O3 — CID 54539751

IUPAC2-(oxomethylidene)cyclopropane-1-carboxylic acid
SMILESO=C=C1CC1C(=O)O
InChIInChI=1S/C5H4O3/c6-2-3-1-4(3)5(7)8/h4H,1H2,(H,7,8)
InChIKeyZCHVGELDOXNGAE-UHFFFAOYSA-N
MW112.08 g/mol
LogP-0.15
Rot. Bonds1

About 2-(oxomethylidene)cyclopropane-1-carboxylic acid

2-(oxomethylidene)cyclopropane-1-carboxylic acid (PubChem CID 54539751) has the molecular formula C5H4O3 and a molecular weight of 112.08 g/mol. Its IUPAC name is 2-(oxomethylidene)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(oxomethylidene)cyclopropane-1-carboxylic acid
PubChem CID54539751
Molecular FormulaC5H4O3
Molecular Weight112.08 g/mol
Exact Mass112.02
IUPAC Name2-(oxomethylidene)cyclopropane-1-carboxylic acid
SMILESO=C=C1CC1C(=O)O
InChIInChI=1S/C5H4O3/c6-2-3-1-4(3)5(7)8/h4H,1H2,(H,7,8)
InChIKeyZCHVGELDOXNGAE-UHFFFAOYSA-N
XLogP-0.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.08
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methylidenecyclopropane-1-carboxylic acid
CID 566633
(1S)-2-methylidenecyclopropane-1-carboxylic acid
CID 11412347
(1R)-2-methylidenecyclopropane-1-carboxylic acid
CID 54231794
3-Methyl-4-oxobut-3-enoic acid
CID 57001614
2-Propan-2-ylidenecyclopropane-1-carboxylic acid
CID 13049548

Frequently Asked Questions

What is the IUPAC name of 2-(oxomethylidene)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(oxomethylidene)cyclopropane-1-carboxylic acid (CID 54539751) is 2-(oxomethylidene)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(oxomethylidene)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(oxomethylidene)cyclopropane-1-carboxylic acid is O=C=C1CC1C(=O)O.
What is the InChIKey of 2-(oxomethylidene)cyclopropane-1-carboxylic acid?
The InChIKey is ZCHVGELDOXNGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3/c6-2-3-1-4(3)5(7)8/h4H,1H2,(H,7,8).
What are the key properties of 2-(oxomethylidene)cyclopropane-1-carboxylic acid?
2-(oxomethylidene)cyclopropane-1-carboxylic acid has a molecular weight of 112.08 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxomethylidene)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54539751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).