4-bromo-1-methylcyclohepta-1,3,5-triene;ethane

C10H15Br — CID 145346166

IUPAC4-bromo-1-methylcyclohepta-1,3,5-triene;ethane
SMILESCC.CC1=CC=C(Br)C=CC1
InChIInChI=1S/C8H9Br.C2H6/c1-7-3-2-4-8(9)6-5-7;1-2/h2,4-6H,3H2,1H3;1-2H3
InChIKeyMCKJTNVVJUBVLN-UHFFFAOYSA-N
MW215.13 g/mol
LogP4.20
Rot. Bonds

About 4-bromo-1-methylcyclohepta-1,3,5-triene;ethane

4-bromo-1-methylcyclohepta-1,3,5-triene;ethane (PubChem CID 145346166) has the molecular formula C10H15Br and a molecular weight of 215.13 g/mol. Its IUPAC name is 4-bromo-1-methylcyclohepta-1,3,5-triene;ethane.

Molecular Properties

Compound Name4-bromo-1-methylcyclohepta-1,3,5-triene;ethane
PubChem CID145346166
Molecular FormulaC10H15Br
Molecular Weight215.13 g/mol
Exact Mass214.04
IUPAC Name4-bromo-1-methylcyclohepta-1,3,5-triene;ethane
SMILESCC.CC1=CC=C(Br)C=CC1
InChIInChI=1S/C8H9Br.C2H6/c1-7-3-2-4-8(9)6-5-7;1-2/h2,4-6H,3H2,1H3;1-2H3
InChIKeyMCKJTNVVJUBVLN-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-bromo-1-methylcyclohepta-1,3,5-triene;8-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 143013082
1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine
CID 142237690
4-methoxy-1-methylcyclohepta-1,3,5-triene
CID 91084913
1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone
CID 142851451
1-methyl-4-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 123336258
1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanol
CID 153384449
hafnium;bis(1-methylcyclopenta-1,3-diene)
CID 175907032
1-methylcyclopenta-1,3-diene;platinum
CID 158937285
bis(1-methylcyclopenta-1,3-diene);titanium
CID 158874137
cobalt;1-methylcyclopenta-1,3-diene
CID 161089151
magnesium;hydride;bis(1-methylcyclopenta-1,3-diene)
CID 173083947
acetaldehyde;ethane;1-methylcyclopenta-1,3-diene
CID 91150107

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methylcyclohepta-1,3,5-triene;ethane?
The IUPAC name of 4-bromo-1-methylcyclohepta-1,3,5-triene;ethane (CID 145346166) is 4-bromo-1-methylcyclohepta-1,3,5-triene;ethane.
What is the SMILES notation for 4-bromo-1-methylcyclohepta-1,3,5-triene;ethane?
The canonical SMILES for 4-bromo-1-methylcyclohepta-1,3,5-triene;ethane is CC.CC1=CC=C(Br)C=CC1.
What is the InChIKey of 4-bromo-1-methylcyclohepta-1,3,5-triene;ethane?
The InChIKey is MCKJTNVVJUBVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br.C2H6/c1-7-3-2-4-8(9)6-5-7;1-2/h2,4-6H,3H2,1H3;1-2H3.
What are the key properties of 4-bromo-1-methylcyclohepta-1,3,5-triene;ethane?
4-bromo-1-methylcyclohepta-1,3,5-triene;ethane has a molecular weight of 215.13 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methylcyclohepta-1,3,5-triene;ethane is sourced from PubChem (CID 145346166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).