(2-methylphenyl) 3-bromobenzoate

C14H11BrO2 — CID 530789

IUPAC(2-methylphenyl) 3-bromobenzoate
SMILESCc1ccccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H11BrO2/c1-10-5-2-3-8-13(10)17-14(16)11-6-4-7-12(15)9-11/h2-9H,1H3
InChIKeyHGFJMRPBZDWVOB-UHFFFAOYSA-N
MW291.14 g/mol
LogP3.98
Rot. Bonds2

About (2-methylphenyl) 3-bromobenzoate

(2-methylphenyl) 3-bromobenzoate (PubChem CID 530789) has the molecular formula C14H11BrO2 and a molecular weight of 291.14 g/mol. Its IUPAC name is (2-methylphenyl) 3-bromobenzoate.

Molecular Properties

Compound Name(2-methylphenyl) 3-bromobenzoate
PubChem CID530789
Molecular FormulaC14H11BrO2
Molecular Weight291.14 g/mol
Exact Mass289.99
IUPAC Name(2-methylphenyl) 3-bromobenzoate
SMILESCc1ccccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H11BrO2/c1-10-5-2-3-8-13(10)17-14(16)11-6-4-7-12(15)9-11/h2-9H,1H3
InChIKeyHGFJMRPBZDWVOB-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-acetylphenyl) 3-bromobenzoate
CID 50850159
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
(2-methylphenyl) 3-butoxybenzoate
CID 23012315
(4-bromo-2-formylphenyl) 3-bromobenzoate
CID 4766842
(4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012119
3-bromo-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 7719967
(2-methylphenyl) 5-bromo-2-propoxybenzoate
CID 23012690
[4-(hydrazinecarbonyl)-2,6-dimethylphenyl] 3-bromobenzoate
CID 129452144
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
[2-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 45054704
(5-bromo-2-butanoylphenyl) benzoate
CID 141249988

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 3-bromobenzoate?
The IUPAC name of (2-methylphenyl) 3-bromobenzoate (CID 530789) is (2-methylphenyl) 3-bromobenzoate.
What is the SMILES notation for (2-methylphenyl) 3-bromobenzoate?
The canonical SMILES for (2-methylphenyl) 3-bromobenzoate is Cc1ccccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of (2-methylphenyl) 3-bromobenzoate?
The InChIKey is HGFJMRPBZDWVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO2/c1-10-5-2-3-8-13(10)17-14(16)11-6-4-7-12(15)9-11/h2-9H,1H3.
What are the key properties of (2-methylphenyl) 3-bromobenzoate?
(2-methylphenyl) 3-bromobenzoate has a molecular weight of 291.14 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 3-bromobenzoate is sourced from PubChem (CID 530789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).