1-bromoheptane

C7H15Br — CID 12369

IUPAC1-bromoheptane
SMILESCCCCCCCBr
InChIInChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3
InChIKeyLSXKDWGTSHCFPP-UHFFFAOYSA-N
MW179.10 g/mol
LogP3.35
Rot. Bonds5

About 1-bromoheptane

1-bromoheptane (PubChem CID 12369) has the molecular formula C7H15Br and a molecular weight of 179.10 g/mol. Its IUPAC name is 1-bromoheptane.

Molecular Properties

Compound Name1-bromoheptane
PubChem CID12369
Molecular FormulaC7H15Br
Molecular Weight179.10 g/mol
Exact Mass178.04
IUPAC Name1-bromoheptane
SMILESCCCCCCCBr
InChIInChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3
InChIKeyLSXKDWGTSHCFPP-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-Bromohexane
CID 8101
1-Bromopentane
CID 8057
1-Bromodecane
CID 8173
1-Bromododecane
CID 8919
1-Bromooctane
CID 8140
1-Bromotridecane
CID 13000
1-Bromopentadecane
CID 12394
1-Bromoundecane
CID 12744
2-Bromohexane
CID 18805
Myristyl bromide
CID 8208
1-Bromononane
CID 12742
2-Bromoheptane
CID 16090

Frequently Asked Questions

What is the IUPAC name of 1-bromoheptane?
The IUPAC name of 1-bromoheptane (CID 12369) is 1-bromoheptane.
What is the SMILES notation for 1-bromoheptane?
The canonical SMILES for 1-bromoheptane is CCCCCCCBr.
What is the InChIKey of 1-bromoheptane?
The InChIKey is LSXKDWGTSHCFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3.
What are the key properties of 1-bromoheptane?
1-bromoheptane has a molecular weight of 179.10 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoheptane is sourced from PubChem (CID 12369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).