chloromethane;propan-2-yl formate

C5H11ClO2 — CID 142516758

IUPACchloromethane;propan-2-yl formate
SMILESCC(C)OC=O.CCl
InChIInChI=1S/C4H8O2.CH3Cl/c1-4(2)6-3-5;1-2/h3-4H,1-2H3;1H3
InChIKeyUWBXGQFNBUHNED-UHFFFAOYSA-N
MW138.59 g/mol
LogP1.42
Rot. Bonds2

About chloromethane;propan-2-yl formate

chloromethane;propan-2-yl formate (PubChem CID 142516758) has the molecular formula C5H11ClO2 and a molecular weight of 138.59 g/mol. Its IUPAC name is chloromethane;propan-2-yl formate.

Molecular Properties

Compound Namechloromethane;propan-2-yl formate
PubChem CID142516758
Molecular FormulaC5H11ClO2
Molecular Weight138.59 g/mol
Exact Mass138.04
IUPAC Namechloromethane;propan-2-yl formate
SMILESCC(C)OC=O.CCl
InChIInChI=1S/C4H8O2.CH3Cl/c1-4(2)6-3-5;1-2/h3-4H,1-2H3;1H3
InChIKeyUWBXGQFNBUHNED-UHFFFAOYSA-N
XLogP1.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.59
LogP ≤ 51.42
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'}

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Frequently Asked Questions

What is the IUPAC name of chloromethane;propan-2-yl formate?
The IUPAC name of chloromethane;propan-2-yl formate (CID 142516758) is chloromethane;propan-2-yl formate.
What is the SMILES notation for chloromethane;propan-2-yl formate?
The canonical SMILES for chloromethane;propan-2-yl formate is CC(C)OC=O.CCl.
What is the InChIKey of chloromethane;propan-2-yl formate?
The InChIKey is UWBXGQFNBUHNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.CH3Cl/c1-4(2)6-3-5;1-2/h3-4H,1-2H3;1H3.
What are the key properties of chloromethane;propan-2-yl formate?
chloromethane;propan-2-yl formate has a molecular weight of 138.59 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;propan-2-yl formate is sourced from PubChem (CID 142516758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).