7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene

C8H10BrCl3 — CID 54152054

IUPAC7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene
SMILESCC(=CCBr)CCC(Cl)=C(Cl)Cl
InChIInChI=1S/C8H10BrCl3/c1-6(4-5-9)2-3-7(10)8(11)12/h4H,2-3,5H2,1H3
InChIKeyOIKWHZJCINBBRE-UHFFFAOYSA-N
MW292.43 g/mol
LogP4.99
Rot. Bonds4

About 7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene

7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene (PubChem CID 54152054) has the molecular formula C8H10BrCl3 and a molecular weight of 292.43 g/mol. Its IUPAC name is 7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene.

Molecular Properties

Compound Name7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene
PubChem CID54152054
Molecular FormulaC8H10BrCl3
Molecular Weight292.43 g/mol
Exact Mass289.90
IUPAC Name7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene
SMILESCC(=CCBr)CCC(Cl)=C(Cl)Cl
InChIInChI=1S/C8H10BrCl3/c1-6(4-5-9)2-3-7(10)8(11)12/h4H,2-3,5H2,1H3
InChIKeyOIKWHZJCINBBRE-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 54.99
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

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CID 54124836
(6Z)-1-bromo-3,7,11-trimethyldodeca-2,6,10-triene
CID 88841659
(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905050
(E,7R,11R)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905048
1-bromo-6-ethoxy-3,6-dimethylhept-2-ene
CID 54542765
methyl 8-bromo-2,6-dimethylocta-2,6-dienoate
CID 76842372
(E)-1-bromo-6-methoxy-3,7-dimethyloct-2-ene
CID 21485156
(E)-1,3-dibromobut-2-ene
CID 11117390
(Z)-1-bromo-3-chloropent-2-ene
CID 131863334
1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene
CID 54131908
(E)-1-bromo-3,7-dimethyl-7-prop-1-ynoxyoct-2-ene
CID 21485221
(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 11783576

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene?
The IUPAC name of 7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene (CID 54152054) is 7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene.
What is the SMILES notation for 7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene?
The canonical SMILES for 7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene is CC(=CCBr)CCC(Cl)=C(Cl)Cl.
What is the InChIKey of 7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene?
The InChIKey is OIKWHZJCINBBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrCl3/c1-6(4-5-9)2-3-7(10)8(11)12/h4H,2-3,5H2,1H3.
What are the key properties of 7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene?
7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene has a molecular weight of 292.43 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,1,2-trichloro-5-methylhepta-1,5-diene is sourced from PubChem (CID 54152054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).