2-chloropropane;propan-2-yl formate

C7H15ClO2 — CID 159990950

IUPAC2-chloropropane;propan-2-yl formate
SMILESCC(C)Cl.CC(C)OC=O
InChIInChI=1S/C4H8O2.C3H7Cl/c1-4(2)6-3-5;1-3(2)4/h3-4H,1-2H3;3H,1-2H3
InChIKeyOGYANWLUEGGPMC-UHFFFAOYSA-N
MW166.65 g/mol
LogP2.20
Rot. Bonds2

About 2-chloropropane;propan-2-yl formate

2-chloropropane;propan-2-yl formate (PubChem CID 159990950) has the molecular formula C7H15ClO2 and a molecular weight of 166.65 g/mol. Its IUPAC name is 2-chloropropane;propan-2-yl formate.

Molecular Properties

Compound Name2-chloropropane;propan-2-yl formate
PubChem CID159990950
Molecular FormulaC7H15ClO2
Molecular Weight166.65 g/mol
Exact Mass166.08
IUPAC Name2-chloropropane;propan-2-yl formate
SMILESCC(C)Cl.CC(C)OC=O
InChIInChI=1S/C4H8O2.C3H7Cl/c1-4(2)6-3-5;1-3(2)4/h3-4H,1-2H3;3H,1-2H3
InChIKeyOGYANWLUEGGPMC-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.65
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloropropane;propan-2-yl formate 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-chloropropane;propan-2-yl formate?
The IUPAC name of 2-chloropropane;propan-2-yl formate (CID 159990950) is 2-chloropropane;propan-2-yl formate.
What is the SMILES notation for 2-chloropropane;propan-2-yl formate?
The canonical SMILES for 2-chloropropane;propan-2-yl formate is CC(C)Cl.CC(C)OC=O.
What is the InChIKey of 2-chloropropane;propan-2-yl formate?
The InChIKey is OGYANWLUEGGPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H7Cl/c1-4(2)6-3-5;1-3(2)4/h3-4H,1-2H3;3H,1-2H3.
What are the key properties of 2-chloropropane;propan-2-yl formate?
2-chloropropane;propan-2-yl formate has a molecular weight of 166.65 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropane;propan-2-yl formate is sourced from PubChem (CID 159990950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).