4-(bromomethyl)heptane

C8H17Br — CID 545964

IUPAC4-(bromomethyl)heptane
SMILESCCCC(CBr)CCC
InChIInChI=1S/C8H17Br/c1-3-5-8(7-9)6-4-2/h8H,3-7H2,1-2H3
InChIKeyZVWCWXUOSBDXEQ-UHFFFAOYSA-N
MW193.13 g/mol
LogP3.60
Rot. Bonds5

About 4-(bromomethyl)heptane

4-(bromomethyl)heptane (PubChem CID 545964) has the molecular formula C8H17Br and a molecular weight of 193.13 g/mol. Its IUPAC name is 4-(bromomethyl)heptane.

Molecular Properties

Compound Name4-(bromomethyl)heptane
PubChem CID545964
Molecular FormulaC8H17Br
Molecular Weight193.13 g/mol
Exact Mass192.05
IUPAC Name4-(bromomethyl)heptane
SMILESCCCC(CBr)CCC
InChIInChI=1S/C8H17Br/c1-3-5-8(7-9)6-4-2/h8H,3-7H2,1-2H3
InChIKeyZVWCWXUOSBDXEQ-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)heptane?
The IUPAC name of 4-(bromomethyl)heptane (CID 545964) is 4-(bromomethyl)heptane.
What is the SMILES notation for 4-(bromomethyl)heptane?
The canonical SMILES for 4-(bromomethyl)heptane is CCCC(CBr)CCC.
What is the InChIKey of 4-(bromomethyl)heptane?
The InChIKey is ZVWCWXUOSBDXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Br/c1-3-5-8(7-9)6-4-2/h8H,3-7H2,1-2H3.
What are the key properties of 4-(bromomethyl)heptane?
4-(bromomethyl)heptane has a molecular weight of 193.13 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)heptane is sourced from PubChem (CID 545964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).