3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid

C13H13BrO2 — CID 71060936

IUPAC3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid
SMILESCC1=C(C(=O)O)CCCc2ccc(Br)cc21
InChIInChI=1S/C13H13BrO2/c1-8-11(13(15)16)4-2-3-9-5-6-10(14)7-12(8)9/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyIHVRFGYTLUJNPJ-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.64
Rot. Bonds1

About 3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid

3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid (PubChem CID 71060936) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid
PubChem CID71060936
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid
SMILESCC1=C(C(=O)O)CCCc2ccc(Br)cc21
InChIInChI=1S/C13H13BrO2/c1-8-11(13(15)16)4-2-3-9-5-6-10(14)7-12(8)9/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyIHVRFGYTLUJNPJ-UHFFFAOYSA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid
CID 155676462
3-bromo-6-methylidene-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 89239604
acetic acid;6-bromo-4-methyl-1,2-dihydronaphthalene
CID 67781269
7-bromo-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde
CID 115057503
8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 91252652
6-bromo-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 84729994
(2Z)-2-(7-bromo-3,4-dihydro-2H-naphthalen-1-ylidene)acetaldehyde
CID 121003853
6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 158909517
2-bromo-4-methyl-6,7-dihydro-1-benzofuran-5-carboxylic acid
CID 117273260
6-bromo-2,3-dihydroindole-1-carboxylic acid
CID 118865239
6-bromo-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 18545988
7-acetyl-3,4-dihydro-2H-naphthalen-1-one
CID 54195655

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid?
The IUPAC name of 3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid (CID 71060936) is 3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid.
What is the SMILES notation for 3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid?
The canonical SMILES for 3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid is CC1=C(C(=O)O)CCCc2ccc(Br)cc21.
What is the InChIKey of 3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid?
The InChIKey is IHVRFGYTLUJNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2/c1-8-11(13(15)16)4-2-3-9-5-6-10(14)7-12(8)9/h5-7H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid?
3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid has a molecular weight of 281.15 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylic acid is sourced from PubChem (CID 71060936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).