3-bromohepta-1,5-diene

C7H11Br — CID 123472776

IUPAC3-bromohepta-1,5-diene
SMILESC=CC(Br)CC=CC
InChIInChI=1S/C7H11Br/c1-3-5-6-7(8)4-2/h3-5,7H,2,6H2,1H3
InChIKeyJTWPTANVSPSOKL-UHFFFAOYSA-N
MW175.07 g/mol
LogP2.90
Rot. Bonds3

About 3-bromohepta-1,5-diene

3-bromohepta-1,5-diene (PubChem CID 123472776) has the molecular formula C7H11Br and a molecular weight of 175.07 g/mol. Its IUPAC name is 3-bromohepta-1,5-diene.

Molecular Properties

Compound Name3-bromohepta-1,5-diene
PubChem CID123472776
Molecular FormulaC7H11Br
Molecular Weight175.07 g/mol
Exact Mass174.00
IUPAC Name3-bromohepta-1,5-diene
SMILESC=CC(Br)CC=CC
InChIInChI=1S/C7H11Br/c1-3-5-6-7(8)4-2/h3-5,7H,2,6H2,1H3
InChIKeyJTWPTANVSPSOKL-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.07
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-bromohex-2-ene
CID 53438987
(6E)-4-bromoocta-1,6-diene
CID 87341581
(3S,5Z)-3-methylhepta-1,5-diene
CID 24884419
(5E)-hepta-1,5-diene-3-thiol
CID 135193081
5-ethenyloct-2-ene
CID 91485843
5-bromooct-2-ene
CID 57219131
2-bromohex-4-enoic acid
CID 57026294
(E,3R)-3-ethenylhept-5-enoic acid
CID 124566834
4-bromodeca-1,8-diene
CID 150882644
ethane;(E)-5-methylhex-2-ene
CID 143114143
nona-1,7-dien-5-ol
CID 57009885
(5Z,7Z)-3-methylnona-1,5,7-triene
CID 142930221

Frequently Asked Questions

What is the IUPAC name of 3-bromohepta-1,5-diene?
The IUPAC name of 3-bromohepta-1,5-diene (CID 123472776) is 3-bromohepta-1,5-diene.
What is the SMILES notation for 3-bromohepta-1,5-diene?
The canonical SMILES for 3-bromohepta-1,5-diene is C=CC(Br)CC=CC.
What is the InChIKey of 3-bromohepta-1,5-diene?
The InChIKey is JTWPTANVSPSOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Br/c1-3-5-6-7(8)4-2/h3-5,7H,2,6H2,1H3.
What are the key properties of 3-bromohepta-1,5-diene?
3-bromohepta-1,5-diene has a molecular weight of 175.07 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromohepta-1,5-diene is sourced from PubChem (CID 123472776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).