3-(bromomethyl)hepta-1,2-diene

C8H13Br — CID 23270419

IUPAC3-(bromomethyl)hepta-1,2-diene
SMILESC=C=C(CBr)CCCC
InChIInChI=1S/C8H13Br/c1-3-5-6-8(4-2)7-9/h2-3,5-7H2,1H3
InChIKeyQYCHGNYUTQSKFQ-UHFFFAOYSA-N
MW189.10 g/mol
LogP3.28
Rot. Bonds4

About 3-(bromomethyl)hepta-1,2-diene

3-(bromomethyl)hepta-1,2-diene (PubChem CID 23270419) has the molecular formula C8H13Br and a molecular weight of 189.10 g/mol. Its IUPAC name is 3-(bromomethyl)hepta-1,2-diene.

Molecular Properties

Compound Name3-(bromomethyl)hepta-1,2-diene
PubChem CID23270419
Molecular FormulaC8H13Br
Molecular Weight189.10 g/mol
Exact Mass188.02
IUPAC Name3-(bromomethyl)hepta-1,2-diene
SMILESC=C=C(CBr)CCCC
InChIInChI=1S/C8H13Br/c1-3-5-6-8(4-2)7-9/h2-3,5-7H2,1H3
InChIKeyQYCHGNYUTQSKFQ-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.10
LogP ≤ 53.28
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 3-(bromomethyl)hepta-1,2-diene?
The IUPAC name of 3-(bromomethyl)hepta-1,2-diene (CID 23270419) is 3-(bromomethyl)hepta-1,2-diene.
What is the SMILES notation for 3-(bromomethyl)hepta-1,2-diene?
The canonical SMILES for 3-(bromomethyl)hepta-1,2-diene is C=C=C(CBr)CCCC.
What is the InChIKey of 3-(bromomethyl)hepta-1,2-diene?
The InChIKey is QYCHGNYUTQSKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Br/c1-3-5-6-8(4-2)7-9/h2-3,5-7H2,1H3.
What are the key properties of 3-(bromomethyl)hepta-1,2-diene?
3-(bromomethyl)hepta-1,2-diene has a molecular weight of 189.10 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)hepta-1,2-diene is sourced from PubChem (CID 23270419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).