1-bromobutane

C4H9Br — CID 8002

IUPAC1-bromobutane
SMILESCCCCBr
InChIInChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3
InChIKeyMPPPKRYCTPRNTB-UHFFFAOYSA-N
MW137.02 g/mol
LogP2.18
Rot. Bonds2

About 1-bromobutane

1-bromobutane (PubChem CID 8002) has the molecular formula C4H9Br and a molecular weight of 137.02 g/mol. Its IUPAC name is 1-bromobutane.

Molecular Properties

Compound Name1-bromobutane
PubChem CID8002
Molecular FormulaC4H9Br
Molecular Weight137.02 g/mol
Exact Mass135.99
IUPAC Name1-bromobutane
SMILESCCCCBr
InChIInChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3
InChIKeyMPPPKRYCTPRNTB-UHFFFAOYSA-N
XLogP2.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.02
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromobutane 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

1-Bromopropane
CID 7840
1-Bromohexane
CID 8101
2-Bromobutane
CID 6554
1-Bromopentane
CID 8057
1-Bromo-2-methylpropane
CID 6555
2-Bromopentane
CID 7890
1,4-Dibromobutane
CID 8056
1-Bromo-2,2-dimethylpropane
CID 12415
2,3-Dibromobutane
CID 21508
1,3-Dibromobutane
CID 7889
1,2-Dibromobutane
CID 10792
3-Bromopentane
CID 15738

Frequently Asked Questions

What is the IUPAC name of 1-bromobutane?
The IUPAC name of 1-bromobutane (CID 8002) is 1-bromobutane.
What is the SMILES notation for 1-bromobutane?
The canonical SMILES for 1-bromobutane is CCCCBr.
What is the InChIKey of 1-bromobutane?
The InChIKey is MPPPKRYCTPRNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3.
What are the key properties of 1-bromobutane?
1-bromobutane has a molecular weight of 137.02 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutane is sourced from PubChem (CID 8002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).