3-chlorobutanal

C4H7ClO — CID 12923956

IUPAC3-chlorobutanal
SMILESCC(Cl)CC=O
InChIInChI=1S/C4H7ClO/c1-4(5)2-3-6/h3-4H,2H2,1H3
InChIKeyFNFGGXQSVOJINC-UHFFFAOYSA-N
MW106.55 g/mol
LogP1.20
Rot. Bonds2

About 3-chlorobutanal

3-chlorobutanal (PubChem CID 12923956) has the molecular formula C4H7ClO and a molecular weight of 106.55 g/mol. Its IUPAC name is 3-chlorobutanal.

Molecular Properties

Compound Name3-chlorobutanal
PubChem CID12923956
Molecular FormulaC4H7ClO
Molecular Weight106.55 g/mol
Exact Mass106.02
IUPAC Name3-chlorobutanal
SMILESCC(Cl)CC=O
InChIInChI=1S/C4H7ClO/c1-4(5)2-3-6/h3-4H,2H2,1H3
InChIKeyFNFGGXQSVOJINC-UHFFFAOYSA-N
XLogP1.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.55
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-chlorobutanal 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-chlorobutanal?
The IUPAC name of 3-chlorobutanal (CID 12923956) is 3-chlorobutanal.
What is the SMILES notation for 3-chlorobutanal?
The canonical SMILES for 3-chlorobutanal is CC(Cl)CC=O.
What is the InChIKey of 3-chlorobutanal?
The InChIKey is FNFGGXQSVOJINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO/c1-4(5)2-3-6/h3-4H,2H2,1H3.
What are the key properties of 3-chlorobutanal?
3-chlorobutanal has a molecular weight of 106.55 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobutanal is sourced from PubChem (CID 12923956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).