3-bromoheptane

C7H15Br — CID 16091

IUPAC3-bromoheptane
SMILESCCCCC(Br)CC
InChIInChI=1S/C7H15Br/c1-3-5-6-7(8)4-2/h7H,3-6H2,1-2H3
InChIKeyMLHXKYLLJRLHGH-UHFFFAOYSA-N
MW179.10 g/mol
LogP3.35
Rot. Bonds4

About 3-bromoheptane

3-bromoheptane (PubChem CID 16091) has the molecular formula C7H15Br and a molecular weight of 179.10 g/mol. Its IUPAC name is 3-bromoheptane.

Molecular Properties

Compound Name3-bromoheptane
PubChem CID16091
Molecular FormulaC7H15Br
Molecular Weight179.10 g/mol
Exact Mass178.04
IUPAC Name3-bromoheptane
SMILESCCCCC(Br)CC
InChIInChI=1S/C7H15Br/c1-3-5-6-7(8)4-2/h7H,3-6H2,1-2H3
InChIKeyMLHXKYLLJRLHGH-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-bromoheptane 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-Bromohexane
CID 8101
2-Bromopentane
CID 7890
1-Bromoheptane
CID 12369
Bromocycloheptane
CID 16992
2-Bromohexane
CID 18805
Sec-octyl bromide, (+-)-
CID 79046
2-Bromododecane
CID 98299
3-Bromopentane
CID 15738
2-Bromoheptane
CID 16090
3-Bromohexane
CID 18806
4-Bromoheptane
CID 70460
2,5-Dibromohexane
CID 91232

Frequently Asked Questions

What is the IUPAC name of 3-bromoheptane?
The IUPAC name of 3-bromoheptane (CID 16091) is 3-bromoheptane.
What is the SMILES notation for 3-bromoheptane?
The canonical SMILES for 3-bromoheptane is CCCCC(Br)CC.
What is the InChIKey of 3-bromoheptane?
The InChIKey is MLHXKYLLJRLHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Br/c1-3-5-6-7(8)4-2/h7H,3-6H2,1-2H3.
What are the key properties of 3-bromoheptane?
3-bromoheptane has a molecular weight of 179.10 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoheptane is sourced from PubChem (CID 16091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).