1-chloropropyl formate

C4H7ClO2 — CID 20552538

IUPAC1-chloropropyl formate
SMILESCCC(Cl)OC=O
InChIInChI=1S/C4H7ClO2/c1-2-4(5)7-3-6/h3-4H,2H2,1H3
InChIKeyYHPDTJYXLBYJMV-UHFFFAOYSA-N
MW122.55 g/mol
LogP1.13
Rot. Bonds3

About 1-chloropropyl formate

1-chloropropyl formate (PubChem CID 20552538) has the molecular formula C4H7ClO2 and a molecular weight of 122.55 g/mol. Its IUPAC name is 1-chloropropyl formate.

Molecular Properties

Compound Name1-chloropropyl formate
PubChem CID20552538
Molecular FormulaC4H7ClO2
Molecular Weight122.55 g/mol
Exact Mass122.01
IUPAC Name1-chloropropyl formate
SMILESCCC(Cl)OC=O
InChIInChI=1S/C4H7ClO2/c1-2-4(5)7-3-6/h3-4H,2H2,1H3
InChIKeyYHPDTJYXLBYJMV-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
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 1-chloropropyl 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 1-chloropropyl formate?
The IUPAC name of 1-chloropropyl formate (CID 20552538) is 1-chloropropyl formate.
What is the SMILES notation for 1-chloropropyl formate?
The canonical SMILES for 1-chloropropyl formate is CCC(Cl)OC=O.
What is the InChIKey of 1-chloropropyl formate?
The InChIKey is YHPDTJYXLBYJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO2/c1-2-4(5)7-3-6/h3-4H,2H2,1H3.
What are the key properties of 1-chloropropyl formate?
1-chloropropyl formate has a molecular weight of 122.55 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropyl formate is sourced from PubChem (CID 20552538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).