1,2-dibromo-5-methylcyclohexa-1,3-diene

C7H8Br2 — CID 163708440

IUPAC1,2-dibromo-5-methylcyclohexa-1,3-diene
SMILESCC1C=CC(Br)=C(Br)C1
InChIInChI=1S/C7H8Br2/c1-5-2-3-6(8)7(9)4-5/h2-3,5H,4H2,1H3
InChIKeyKHCQDABYBAEBSQ-UHFFFAOYSA-N
MW251.95 g/mol
LogP3.58
Rot. Bonds

About 1,2-dibromo-5-methylcyclohexa-1,3-diene

1,2-dibromo-5-methylcyclohexa-1,3-diene (PubChem CID 163708440) has the molecular formula C7H8Br2 and a molecular weight of 251.95 g/mol. Its IUPAC name is 1,2-dibromo-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2-dibromo-5-methylcyclohexa-1,3-diene
PubChem CID163708440
Molecular FormulaC7H8Br2
Molecular Weight251.95 g/mol
Exact Mass249.90
IUPAC Name1,2-dibromo-5-methylcyclohexa-1,3-diene
SMILESCC1C=CC(Br)=C(Br)C1
InChIInChI=1S/C7H8Br2/c1-5-2-3-6(8)7(9)4-5/h2-3,5H,4H2,1H3
InChIKeyKHCQDABYBAEBSQ-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.95
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(5S)-1-fluoro-2,5-dimethylcyclohexa-1,3-diene
CID 70325778
(5R)-2-chloro-1,5-dimethylcyclohexa-1,3-diene
CID 130391076
CID 89168186
CID 89168186
1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)-2-methylbenzene
CID 143793879
1,2-bis(ethenyl)-5-methylcyclohexa-1,3-diene
CID 145377797
(7R,10aR)-7,9-dimethyl-1,2,3,7,8,9,10,10a-octahydrobenzo[8]annulene
CID 163698543
6-diazo-4-methylcyclohex-2-en-1-one
CID 22892422
2,5,5,6,7,8,8-heptamethyl-1,2,6,7-tetrahydronaphthalene
CID 141114864
(2,4-dimethylcyclohexa-1,5-dien-1-yl)phosphane;methanamine;molecular hydrogen
CID 143344740
1,6-dimethyl-1,2,3,4,5,6-hexahydronaphthalene
CID 145155684
2-chloro-5-methyl-1-nitrocyclohexa-1,3-diene
CID 163618313
2-methyl-1,2-dihydrotriphenylene
CID 145204096

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-5-methylcyclohexa-1,3-diene?
The IUPAC name of 1,2-dibromo-5-methylcyclohexa-1,3-diene (CID 163708440) is 1,2-dibromo-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1,2-dibromo-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 1,2-dibromo-5-methylcyclohexa-1,3-diene is CC1C=CC(Br)=C(Br)C1.
What is the InChIKey of 1,2-dibromo-5-methylcyclohexa-1,3-diene?
The InChIKey is KHCQDABYBAEBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Br2/c1-5-2-3-6(8)7(9)4-5/h2-3,5H,4H2,1H3.
What are the key properties of 1,2-dibromo-5-methylcyclohexa-1,3-diene?
1,2-dibromo-5-methylcyclohexa-1,3-diene has a molecular weight of 251.95 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 163708440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).