(2-chlorophenyl) oxirane-2-carboxylate

C9H7ClO3 — CID 87937110

IUPAC(2-chlorophenyl) oxirane-2-carboxylate
SMILESO=C(Oc1ccccc1Cl)C1CO1
InChIInChI=1S/C9H7ClO3/c10-6-3-1-2-4-7(6)13-9(11)8-5-12-8/h1-4,8H,5H2
InChIKeyGABHCYXMRQWWJI-UHFFFAOYSA-N
MW198.61 g/mol
LogP1.64
Rot. Bonds2

About (2-chlorophenyl) oxirane-2-carboxylate

(2-chlorophenyl) oxirane-2-carboxylate (PubChem CID 87937110) has the molecular formula C9H7ClO3 and a molecular weight of 198.61 g/mol. Its IUPAC name is (2-chlorophenyl) oxirane-2-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) oxirane-2-carboxylate
PubChem CID87937110
Molecular FormulaC9H7ClO3
Molecular Weight198.61 g/mol
Exact Mass198.01
IUPAC Name(2-chlorophenyl) oxirane-2-carboxylate
SMILESO=C(Oc1ccccc1Cl)C1CO1
InChIInChI=1S/C9H7ClO3/c10-6-3-1-2-4-7(6)13-9(11)8-5-12-8/h1-4,8H,5H2
InChIKeyGABHCYXMRQWWJI-UHFFFAOYSA-N
XLogP1.64
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) oxirane-2-carboxylate?
The IUPAC name of (2-chlorophenyl) oxirane-2-carboxylate (CID 87937110) is (2-chlorophenyl) oxirane-2-carboxylate.
What is the SMILES notation for (2-chlorophenyl) oxirane-2-carboxylate?
The canonical SMILES for (2-chlorophenyl) oxirane-2-carboxylate is O=C(Oc1ccccc1Cl)C1CO1.
What is the InChIKey of (2-chlorophenyl) oxirane-2-carboxylate?
The InChIKey is GABHCYXMRQWWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c10-6-3-1-2-4-7(6)13-9(11)8-5-12-8/h1-4,8H,5H2.
What are the key properties of (2-chlorophenyl) oxirane-2-carboxylate?
(2-chlorophenyl) oxirane-2-carboxylate has a molecular weight of 198.61 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) oxirane-2-carboxylate is sourced from PubChem (CID 87937110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).