(2-chlorophenyl)methyl carbonochloridate

C8H6Cl2O2 — CID 4072342

IUPAC(2-chlorophenyl)methyl carbonochloridate
SMILESO=C(Cl)OCc1ccccc1Cl
InChIInChI=1S/C8H6Cl2O2/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2
InChIKeyGCCKNHYFOVQZRG-UHFFFAOYSA-N
MW205.04 g/mol
LogP3.22
Rot. Bonds2

About (2-chlorophenyl)methyl carbonochloridate

(2-chlorophenyl)methyl carbonochloridate (PubChem CID 4072342) has the molecular formula C8H6Cl2O2 and a molecular weight of 205.04 g/mol. Its IUPAC name is (2-chlorophenyl)methyl carbonochloridate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl carbonochloridate
PubChem CID4072342
Molecular FormulaC8H6Cl2O2
Molecular Weight205.04 g/mol
Exact Mass203.97
IUPAC Name(2-chlorophenyl)methyl carbonochloridate
SMILESO=C(Cl)OCc1ccccc1Cl
InChIInChI=1S/C8H6Cl2O2/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2
InChIKeyGCCKNHYFOVQZRG-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.04
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl)methyl carbonochloridate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl carbonochloridate?
The IUPAC name of (2-chlorophenyl)methyl carbonochloridate (CID 4072342) is (2-chlorophenyl)methyl carbonochloridate.
What is the SMILES notation for (2-chlorophenyl)methyl carbonochloridate?
The canonical SMILES for (2-chlorophenyl)methyl carbonochloridate is O=C(Cl)OCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl carbonochloridate?
The InChIKey is GCCKNHYFOVQZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O2/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2.
What are the key properties of (2-chlorophenyl)methyl carbonochloridate?
(2-chlorophenyl)methyl carbonochloridate has a molecular weight of 205.04 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl carbonochloridate is sourced from PubChem (CID 4072342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).