4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene

C9H13Br — CID 144960407

IUPAC4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene
SMILESCCC1=C(C)C=C(Br)CC1
InChIInChI=1S/C9H13Br/c1-3-8-4-5-9(10)6-7(8)2/h6H,3-5H2,1-2H3
InChIKeyMLBDLTDXSFNUFU-UHFFFAOYSA-N
MW201.11 g/mol
LogP3.79
Rot. Bonds1

About 4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene

4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene (PubChem CID 144960407) has the molecular formula C9H13Br and a molecular weight of 201.11 g/mol. Its IUPAC name is 4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene
PubChem CID144960407
Molecular FormulaC9H13Br
Molecular Weight201.11 g/mol
Exact Mass200.02
IUPAC Name4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene
SMILESCCC1=C(C)C=C(Br)CC1
InChIInChI=1S/C9H13Br/c1-3-8-4-5-9(10)6-7(8)2/h6H,3-5H2,1-2H3
InChIKeyMLBDLTDXSFNUFU-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.11
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-ethyl-2-methylcyclopenta-1,3-diene
CID 18355720
2,4-dichloro-1-ethylcyclohexa-1,3-diene
CID 19096890
1-ethyl-2-methylcyclohepta-1,3,5-triene
CID 143683160
1-ethyl-2,4-difluorocyclohexa-1,3-diene
CID 142010109
5-ethyl-6-methyl-3,4-dihydropyran-2-one
CID 13348291
3,4-diethylcyclohexa-1,3-dien-1-amine
CID 143938092
tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918296
6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine
CID 155267523
2-bromo-4-ethyl-1-methylcyclopenta-1,3-diene
CID 118654081
3-bromo-1,2-diethylcyclopenta-1,3-diene
CID 173084452
3-bromo-6,8-dimethyl-1,2-dihydronaphthalene
CID 22176454
2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene
CID 142915949

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene?
The IUPAC name of 4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene (CID 144960407) is 4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene is CCC1=C(C)C=C(Br)CC1.
What is the InChIKey of 4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene?
The InChIKey is MLBDLTDXSFNUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br/c1-3-8-4-5-9(10)6-7(8)2/h6H,3-5H2,1-2H3.
What are the key properties of 4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene?
4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene has a molecular weight of 201.11 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 144960407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).