1-chloropropan-2-yl formate

C4H7ClO2 — CID 15049175

IUPAC1-chloropropan-2-yl formate
SMILESCC(CCl)OC=O
InChIInChI=1S/C4H7ClO2/c1-4(2-5)7-3-6/h3-4H,2H2,1H3
InChIKeyVAILMSJGWSPQIS-UHFFFAOYSA-N
MW122.55 g/mol
LogP0.79
Rot. Bonds3

About 1-chloropropan-2-yl formate

1-chloropropan-2-yl formate (PubChem CID 15049175) has the molecular formula C4H7ClO2 and a molecular weight of 122.55 g/mol. Its IUPAC name is 1-chloropropan-2-yl formate.

Molecular Properties

Compound Name1-chloropropan-2-yl formate
PubChem CID15049175
Molecular FormulaC4H7ClO2
Molecular Weight122.55 g/mol
Exact Mass122.01
IUPAC Name1-chloropropan-2-yl formate
SMILESCC(CCl)OC=O
InChIInChI=1S/C4H7ClO2/c1-4(2-5)7-3-6/h3-4H,2H2,1H3
InChIKeyVAILMSJGWSPQIS-UHFFFAOYSA-N
XLogP0.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.55
LogP ≤ 50.79
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 1-chloropropan-2-yl formate?
The IUPAC name of 1-chloropropan-2-yl formate (CID 15049175) is 1-chloropropan-2-yl formate.
What is the SMILES notation for 1-chloropropan-2-yl formate?
The canonical SMILES for 1-chloropropan-2-yl formate is CC(CCl)OC=O.
What is the InChIKey of 1-chloropropan-2-yl formate?
The InChIKey is VAILMSJGWSPQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO2/c1-4(2-5)7-3-6/h3-4H,2H2,1H3.
What are the key properties of 1-chloropropan-2-yl formate?
1-chloropropan-2-yl formate has a molecular weight of 122.55 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-2-yl formate is sourced from PubChem (CID 15049175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).