7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid

C10H10BrClO2 — CID 123695600

IUPAC7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid
SMILESCC1=C(Cl)C(Br)=CC(C(=O)O)=CCC1
InChIInChI=1S/C10H10BrClO2/c1-6-3-2-4-7(10(13)14)5-8(11)9(6)12/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyRJZOZETXJUYTGG-UHFFFAOYSA-N
MW277.54 g/mol
LogP3.58
Rot. Bonds1

About 7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid

7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid (PubChem CID 123695600) has the molecular formula C10H10BrClO2 and a molecular weight of 277.54 g/mol. Its IUPAC name is 7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid.

Molecular Properties

Compound Name7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid
PubChem CID123695600
Molecular FormulaC10H10BrClO2
Molecular Weight277.54 g/mol
Exact Mass275.96
IUPAC Name7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid
SMILESCC1=C(Cl)C(Br)=CC(C(=O)O)=CCC1
InChIInChI=1S/C10H10BrClO2/c1-6-3-2-4-7(10(13)14)5-8(11)9(6)12/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyRJZOZETXJUYTGG-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 14219118
5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid
CID 143586482
6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 139471592
3-chloro-1-methyl-2-propan-2-ylcyclohexa-1,3-diene
CID 153352774
(1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid
CID 142316561
acetic acid;6-bromo-4-methyl-1,2-dihydronaphthalene
CID 67781269
1-(4-bromophenyl)-2-(8-chloro-7-methylcycloocta-1,3,7-trien-1-yl)oxyethanone
CID 123952241
5-bromo-1-methyl-2,3-dihydronaphthalene
CID 143041674
7-methyl-3,4-dihydronaphthalene-1-carboxylic acid
CID 82075337
1-[(1Z,6E,8Z)-7-bromo-8-methylcyclonona-1,6,8-trien-1-yl]butan-1-one
CID 171555454
2,6-dimethylcyclohexa-1,5-dien-1-ol
CID 14982407
(1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid
CID 78426242

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid?
The IUPAC name of 7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid (CID 123695600) is 7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid.
What is the SMILES notation for 7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid?
The canonical SMILES for 7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid is CC1=C(Cl)C(Br)=CC(C(=O)O)=CCC1.
What is the InChIKey of 7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid?
The InChIKey is RJZOZETXJUYTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-6-3-2-4-7(10(13)14)5-8(11)9(6)12/h4-5H,2-3H2,1H3,(H,13,14).
What are the key properties of 7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid?
7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid has a molecular weight of 277.54 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-5-methylcycloocta-1,5,7-triene-1-carboxylic acid is sourced from PubChem (CID 123695600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).