[(1R)-2-chloro-2-oxo-1-phenylethyl] formate

C9H7ClO3 — CID 11830408

IUPAC[(1R)-2-chloro-2-oxo-1-phenylethyl] formate
SMILESO=CO[C@@H](C(=O)Cl)c1ccccc1
InChIInChI=1S/C9H7ClO3/c10-9(12)8(13-6-11)7-4-2-1-3-5-7/h1-6,8H/t8-/m1/s1
InChIKeyZNLABNPTWSKGDX-MRVPVSSYSA-N
MW198.61 g/mol
LogP1.67
Rot. Bonds4

About [(1R)-2-chloro-2-oxo-1-phenylethyl] formate

[(1R)-2-chloro-2-oxo-1-phenylethyl] formate (PubChem CID 11830408) has the molecular formula C9H7ClO3 and a molecular weight of 198.61 g/mol. Its IUPAC name is [(1R)-2-chloro-2-oxo-1-phenylethyl] formate.

Molecular Properties

Compound Name[(1R)-2-chloro-2-oxo-1-phenylethyl] formate
PubChem CID11830408
Molecular FormulaC9H7ClO3
Molecular Weight198.61 g/mol
Exact Mass198.01
IUPAC Name[(1R)-2-chloro-2-oxo-1-phenylethyl] formate
SMILESO=CO[C@@H](C(=O)Cl)c1ccccc1
InChIInChI=1S/C9H7ClO3/c10-9(12)8(13-6-11)7-4-2-1-3-5-7/h1-6,8H/t8-/m1/s1
InChIKeyZNLABNPTWSKGDX-MRVPVSSYSA-N
XLogP1.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-chloro-2-oxo-1-phenylethyl] formate?
The IUPAC name of [(1R)-2-chloro-2-oxo-1-phenylethyl] formate (CID 11830408) is [(1R)-2-chloro-2-oxo-1-phenylethyl] formate.
What is the SMILES notation for [(1R)-2-chloro-2-oxo-1-phenylethyl] formate?
The canonical SMILES for [(1R)-2-chloro-2-oxo-1-phenylethyl] formate is O=CO[C@@H](C(=O)Cl)c1ccccc1.
What is the InChIKey of [(1R)-2-chloro-2-oxo-1-phenylethyl] formate?
The InChIKey is ZNLABNPTWSKGDX-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H7ClO3/c10-9(12)8(13-6-11)7-4-2-1-3-5-7/h1-6,8H/t8-/m1/s1.
What are the key properties of [(1R)-2-chloro-2-oxo-1-phenylethyl] formate?
[(1R)-2-chloro-2-oxo-1-phenylethyl] formate has a molecular weight of 198.61 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-chloro-2-oxo-1-phenylethyl] formate is sourced from PubChem (CID 11830408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).