(1-chloro-2,2-dimethylpropyl) carbonochloridate

C6H10Cl2O2 — CID 126482530

IUPAC(1-chloro-2,2-dimethylpropyl) carbonochloridate
SMILESCC(C)(C)C(Cl)OC(=O)Cl
InChIInChI=1S/C6H10Cl2O2/c1-6(2,3)4(7)10-5(8)9/h4H,1-3H3
InChIKeyCJZPZPWNOYQUMK-UHFFFAOYSA-N
MW185.05 g/mol
LogP2.97
Rot. Bonds1

About (1-chloro-2,2-dimethylpropyl) carbonochloridate

(1-chloro-2,2-dimethylpropyl) carbonochloridate (PubChem CID 126482530) has the molecular formula C6H10Cl2O2 and a molecular weight of 185.05 g/mol. Its IUPAC name is (1-chloro-2,2-dimethylpropyl) carbonochloridate.

Molecular Properties

Compound Name(1-chloro-2,2-dimethylpropyl) carbonochloridate
PubChem CID126482530
Molecular FormulaC6H10Cl2O2
Molecular Weight185.05 g/mol
Exact Mass184.01
IUPAC Name(1-chloro-2,2-dimethylpropyl) carbonochloridate
SMILESCC(C)(C)C(Cl)OC(=O)Cl
InChIInChI=1S/C6H10Cl2O2/c1-6(2,3)4(7)10-5(8)9/h4H,1-3H3
InChIKeyCJZPZPWNOYQUMK-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.05
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-chloro-2,2-dimethylpropyl) 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 (1-chloro-2,2-dimethylpropyl) carbonochloridate?
The IUPAC name of (1-chloro-2,2-dimethylpropyl) carbonochloridate (CID 126482530) is (1-chloro-2,2-dimethylpropyl) carbonochloridate.
What is the SMILES notation for (1-chloro-2,2-dimethylpropyl) carbonochloridate?
The canonical SMILES for (1-chloro-2,2-dimethylpropyl) carbonochloridate is CC(C)(C)C(Cl)OC(=O)Cl.
What is the InChIKey of (1-chloro-2,2-dimethylpropyl) carbonochloridate?
The InChIKey is CJZPZPWNOYQUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O2/c1-6(2,3)4(7)10-5(8)9/h4H,1-3H3.
What are the key properties of (1-chloro-2,2-dimethylpropyl) carbonochloridate?
(1-chloro-2,2-dimethylpropyl) carbonochloridate has a molecular weight of 185.05 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2,2-dimethylpropyl) carbonochloridate is sourced from PubChem (CID 126482530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).