3-chloropropan-1-ol

C3H7ClO — CID 12313

IUPAC3-chloropropan-1-ol
SMILESOCCCCl
InChIInChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2
InChIKeyLAMUXTNQCICZQX-UHFFFAOYSA-N
MW94.54 g/mol
LogP0.61
Rot. Bonds2

About 3-chloropropan-1-ol

3-chloropropan-1-ol (PubChem CID 12313) has the molecular formula C3H7ClO and a molecular weight of 94.54 g/mol. Its IUPAC name is 3-chloropropan-1-ol.

Molecular Properties

Compound Name3-chloropropan-1-ol
PubChem CID12313
Molecular FormulaC3H7ClO
Molecular Weight94.54 g/mol
Exact Mass94.02
IUPAC Name3-chloropropan-1-ol
SMILESOCCCCl
InChIInChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2
InChIKeyLAMUXTNQCICZQX-UHFFFAOYSA-N
XLogP0.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.54
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-chloropropan-1-ol 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 3-chloropropan-1-ol?
The IUPAC name of 3-chloropropan-1-ol (CID 12313) is 3-chloropropan-1-ol.
What is the SMILES notation for 3-chloropropan-1-ol?
The canonical SMILES for 3-chloropropan-1-ol is OCCCCl.
What is the InChIKey of 3-chloropropan-1-ol?
The InChIKey is LAMUXTNQCICZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2.
What are the key properties of 3-chloropropan-1-ol?
3-chloropropan-1-ol has a molecular weight of 94.54 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropan-1-ol is sourced from PubChem (CID 12313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).