1-chloropropan-1-ol

C3H7ClO — CID 15109863

IUPAC1-chloropropan-1-ol
SMILESCCC(O)Cl
InChIInChI=1S/C3H7ClO/c1-2-3(4)5/h3,5H,2H2,1H3
InChIKeyRZWHKKIXMPLQEM-UHFFFAOYSA-N
MW94.54 g/mol
LogP0.95
Rot. Bonds1

About 1-chloropropan-1-ol

1-chloropropan-1-ol (PubChem CID 15109863) has the molecular formula C3H7ClO and a molecular weight of 94.54 g/mol. Its IUPAC name is 1-chloropropan-1-ol.

Molecular Properties

Compound Name1-chloropropan-1-ol
PubChem CID15109863
Molecular FormulaC3H7ClO
Molecular Weight94.54 g/mol
Exact Mass94.02
IUPAC Name1-chloropropan-1-ol
SMILESCCC(O)Cl
InChIInChI=1S/C3H7ClO/c1-2-3(4)5/h3,5H,2H2,1H3
InChIKeyRZWHKKIXMPLQEM-UHFFFAOYSA-N
XLogP0.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.54
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloropropan-1-ol?
The IUPAC name of 1-chloropropan-1-ol (CID 15109863) is 1-chloropropan-1-ol.
What is the SMILES notation for 1-chloropropan-1-ol?
The canonical SMILES for 1-chloropropan-1-ol is CCC(O)Cl.
What is the InChIKey of 1-chloropropan-1-ol?
The InChIKey is RZWHKKIXMPLQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClO/c1-2-3(4)5/h3,5H,2H2,1H3.
What are the key properties of 1-chloropropan-1-ol?
1-chloropropan-1-ol has a molecular weight of 94.54 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-1-ol is sourced from PubChem (CID 15109863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).