5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid

C10H9BrO2 — CID 167736870

IUPAC5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
SMILESCC1(C(=O)O)Cc2cccc(Br)c21
InChIInChI=1S/C10H9BrO2/c1-10(9(12)13)5-6-3-2-4-7(11)8(6)10/h2-4H,5H2,1H3,(H,12,13)
InChIKeyIOMJZZZXUDHPFU-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.35
Rot. Bonds1

About 5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid

5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid (PubChem CID 167736870) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid.

Molecular Properties

Compound Name5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
PubChem CID167736870
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
SMILESCC1(C(=O)O)Cc2cccc(Br)c21
InChIInChI=1S/C10H9BrO2/c1-10(9(12)13)5-6-3-2-4-7(11)8(6)10/h2-4H,5H2,1H3,(H,12,13)
InChIKeyIOMJZZZXUDHPFU-UHFFFAOYSA-N
XLogP2.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-2-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 19820541
8-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol
CID 115010739
(1S)-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 124509477
2-(2-bromoanilino)-1,3-dihydroindene-2-carboxylic acid
CID 60993681
1,8-dimethyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 84721905
6-bromo-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 18545988
(2S)-2-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 95566858
1-(2-bromo-6-chlorophenyl)cyclobutane-1-carboxylic acid
CID 117467914
2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid
CID 12822852
methyl 8-bromo-2-methyl-3,4-dihydro-1H-quinoline-2-carboxylate
CID 117193490
1-(2-bromophenoxy)cyclopropane-1-carboxylic acid
CID 130480790
2-(2-methylpropyl)-1,3-dihydroindene-2-carboxylic acid
CID 65407568

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The IUPAC name of 5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid (CID 167736870) is 5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid.
What is the SMILES notation for 5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The canonical SMILES for 5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid is CC1(C(=O)O)Cc2cccc(Br)c21.
What is the InChIKey of 5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The InChIKey is IOMJZZZXUDHPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-10(9(12)13)5-6-3-2-4-7(11)8(6)10/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of 5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid has a molecular weight of 241.08 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid is sourced from PubChem (CID 167736870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).