methyl 2-bromo-5-(cyclooctatetraenyl)benzoate

C16H13BrO2 — CID 90827911

IUPACmethyl 2-bromo-5-(cyclooctatetraenyl)benzoate
SMILESCOC(=O)c1cc(C2=CC=CC=CC=C2)ccc1Br
InChIInChI=1S/C16H13BrO2/c1-19-16(18)14-11-13(9-10-15(14)17)12-7-5-3-2-4-6-8-12/h2-11H,1H3
InChIKeyRWKCSZYNLWKWJY-UHFFFAOYSA-N
MW317.18 g/mol
LogP4.30
Rot. Bonds2

About methyl 2-bromo-5-(cyclooctatetraenyl)benzoate

methyl 2-bromo-5-(cyclooctatetraenyl)benzoate (PubChem CID 90827911) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is methyl 2-bromo-5-(cyclooctatetraenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(cyclooctatetraenyl)benzoate
PubChem CID90827911
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Namemethyl 2-bromo-5-(cyclooctatetraenyl)benzoate
SMILESCOC(=O)c1cc(C2=CC=CC=CC=C2)ccc1Br
InChIInChI=1S/C16H13BrO2/c1-19-16(18)14-11-13(9-10-15(14)17)12-7-5-3-2-4-6-8-12/h2-11H,1H3
InChIKeyRWKCSZYNLWKWJY-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate
CID 170794940
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 2-bromo-5-(2-methylphenyl)benzoate
CID 170794913
methyl 2-bromo-5-hydrazinylbenzoate
CID 130053361
methyl 4-(4-bromo-3-carbamoylphenyl)benzoate
CID 170794910
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
methyl 2-bromo-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoate
CID 52911220
methyl 2-bromo-5-(3-oxopropyl)benzoate
CID 134648506
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate
CID 144961062

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(cyclooctatetraenyl)benzoate?
The IUPAC name of methyl 2-bromo-5-(cyclooctatetraenyl)benzoate (CID 90827911) is methyl 2-bromo-5-(cyclooctatetraenyl)benzoate.
What is the SMILES notation for methyl 2-bromo-5-(cyclooctatetraenyl)benzoate?
The canonical SMILES for methyl 2-bromo-5-(cyclooctatetraenyl)benzoate is COC(=O)c1cc(C2=CC=CC=CC=C2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-(cyclooctatetraenyl)benzoate?
The InChIKey is RWKCSZYNLWKWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2/c1-19-16(18)14-11-13(9-10-15(14)17)12-7-5-3-2-4-6-8-12/h2-11H,1H3.
What are the key properties of methyl 2-bromo-5-(cyclooctatetraenyl)benzoate?
methyl 2-bromo-5-(cyclooctatetraenyl)benzoate has a molecular weight of 317.18 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-(cyclooctatetraenyl)benzoate is sourced from PubChem (CID 90827911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).