2-chlorobutanal

C4H7ClO — CID 10975430

IUPAC2-chlorobutanal
SMILESCCC(Cl)C=O
InChIInChI=1S/C4H7ClO/c1-2-4(5)3-6/h3-4H,2H2,1H3
InChIKeyPZGXJYSPQYRCBB-UHFFFAOYSA-N
MW106.55 g/mol
LogP1.20
Rot. Bonds2

About 2-chlorobutanal

2-chlorobutanal (PubChem CID 10975430) has the molecular formula C4H7ClO and a molecular weight of 106.55 g/mol. Its IUPAC name is 2-chlorobutanal.

Molecular Properties

Compound Name2-chlorobutanal
PubChem CID10975430
Molecular FormulaC4H7ClO
Molecular Weight106.55 g/mol
Exact Mass106.02
IUPAC Name2-chlorobutanal
SMILESCCC(Cl)C=O
InChIInChI=1S/C4H7ClO/c1-2-4(5)3-6/h3-4H,2H2,1H3
InChIKeyPZGXJYSPQYRCBB-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 2-chlorobutanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Chloropropanal
CID 135440
2,2,3-Trichlorobutanal
CID 64686
2,3-Dichloro-2-methylpropionaldehyde
CID 25003
4-Chlorobutanal
CID 242200
2,2-Dichlorobutanal
CID 11275051
2,3-Dichlorobutanal
CID 151306
2,2,4-Trichlorobutanal
CID 2724845
2-Chloro-3-methylbutanal
CID 11062364
(2S)-2-chlorobutanal
CID 11217236
(2R)-2-chloro-3-methylbutanal
CID 11400754
2-Chloropentanal
CID 12592664
3-Chlorobutanal
CID 12923956

Frequently Asked Questions

What is the IUPAC name of 2-chlorobutanal?
The IUPAC name of 2-chlorobutanal (CID 10975430) is 2-chlorobutanal.
What is the SMILES notation for 2-chlorobutanal?
The canonical SMILES for 2-chlorobutanal is CCC(Cl)C=O.
What is the InChIKey of 2-chlorobutanal?
The InChIKey is PZGXJYSPQYRCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO/c1-2-4(5)3-6/h3-4H,2H2,1H3.
What are the key properties of 2-chlorobutanal?
2-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 2-chlorobutanal is sourced from PubChem (CID 10975430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).