1-chlorobutane

C4H9Cl — CID 8005

💊View drug profile → n-butyl chloride
IUPAC1-chlorobutane
SMILESCCCCCl
InChIInChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
InChIKeyVFWCMGCRMGJXDK-UHFFFAOYSA-N
MW92.57 g/mol
LogP2.03
Rot. Bonds2

About 1-chlorobutane

1-chlorobutane (PubChem CID 8005) has the molecular formula C4H9Cl and a molecular weight of 92.57 g/mol. Its IUPAC name is 1-chlorobutane.

Molecular Properties

Compound Name1-chlorobutane
PubChem CID8005
Molecular FormulaC4H9Cl
Molecular Weight92.57 g/mol
Exact Mass92.04
IUPAC Name1-chlorobutane
SMILESCCCCCl
InChIInChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
InChIKeyVFWCMGCRMGJXDK-UHFFFAOYSA-N
XLogP2.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.57
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-chlorobutane 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

CID 87133310
CID 87133310
magnesium;1-chlorobutane;hydride
CID 172997910
1-chlorobutane;chloroform
CID 88838918
lithium;alumane;1-chlorobutane;hydride
CID 173447563
1-chloropentane;pentadecane
CID 174295582
1-chlorononane
CID 17185
1-chloropentadecane
CID 20996
1-chloropentane;tetracosane
CID 174427484
1-chloropentane;octacosane
CID 174937871
1-chloropentane;ethane
CID 175284520
1-chloropentane;zirconium;octahydrate
CID 175544911
CID 87162953
CID 87162953

Frequently Asked Questions

What is the IUPAC name of 1-chlorobutane?
The IUPAC name of 1-chlorobutane (CID 8005) is 1-chlorobutane.
What is the SMILES notation for 1-chlorobutane?
The canonical SMILES for 1-chlorobutane is CCCCCl.
What is the InChIKey of 1-chlorobutane?
The InChIKey is VFWCMGCRMGJXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3.
What are the key properties of 1-chlorobutane?
1-chlorobutane has a molecular weight of 92.57 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutane is sourced from PubChem (CID 8005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).