4-chloroazete-2-carboxylic acid

C4H2ClNO2 — CID 22743617

IUPAC4-chloroazete-2-carboxylic acid
SMILESO=C(O)C1=NC(Cl)=C1
InChIInChI=1S/C4H2ClNO2/c5-3-1-2(6-3)4(7)8/h1H,(H,7,8)
InChIKeyQYYJWHHYAMIOGN-UHFFFAOYSA-N
MW131.52 g/mol
LogP0.61
Rot. Bonds1

About 4-chloroazete-2-carboxylic acid

4-chloroazete-2-carboxylic acid (PubChem CID 22743617) has the molecular formula C4H2ClNO2 and a molecular weight of 131.52 g/mol. Its IUPAC name is 4-chloroazete-2-carboxylic acid.

Molecular Properties

Compound Name4-chloroazete-2-carboxylic acid
PubChem CID22743617
Molecular FormulaC4H2ClNO2
Molecular Weight131.52 g/mol
Exact Mass130.98
IUPAC Name4-chloroazete-2-carboxylic acid
SMILESO=C(O)C1=NC(Cl)=C1
InChIInChI=1S/C4H2ClNO2/c5-3-1-2(6-3)4(7)8/h1H,(H,7,8)
InChIKeyQYYJWHHYAMIOGN-UHFFFAOYSA-N
XLogP0.61
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.52
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloroazete-2-carboxylic acid?
The IUPAC name of 4-chloroazete-2-carboxylic acid (CID 22743617) is 4-chloroazete-2-carboxylic acid.
What is the SMILES notation for 4-chloroazete-2-carboxylic acid?
The canonical SMILES for 4-chloroazete-2-carboxylic acid is O=C(O)C1=NC(Cl)=C1.
What is the InChIKey of 4-chloroazete-2-carboxylic acid?
The InChIKey is QYYJWHHYAMIOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClNO2/c5-3-1-2(6-3)4(7)8/h1H,(H,7,8).
What are the key properties of 4-chloroazete-2-carboxylic acid?
4-chloroazete-2-carboxylic acid has a molecular weight of 131.52 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroazete-2-carboxylic acid is sourced from PubChem (CID 22743617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).