ethane;methyl 3-bromo-5-methylbenzoate

C11H15BrO2 — CID 143959951

IUPACethane;methyl 3-bromo-5-methylbenzoate
SMILESCC.COC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C9H9BrO2.C2H6/c1-6-3-7(9(11)12-2)5-8(10)4-6;1-2/h3-5H,1-2H3;1-2H3
InChIKeyWSPDVOGBDLUFHC-UHFFFAOYSA-N
MW259.14 g/mol
LogP3.57
Rot. Bonds1

About ethane;methyl 3-bromo-5-methylbenzoate

ethane;methyl 3-bromo-5-methylbenzoate (PubChem CID 143959951) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is ethane;methyl 3-bromo-5-methylbenzoate.

Molecular Properties

Compound Nameethane;methyl 3-bromo-5-methylbenzoate
PubChem CID143959951
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Nameethane;methyl 3-bromo-5-methylbenzoate
SMILESCC.COC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C9H9BrO2.C2H6/c1-6-3-7(9(11)12-2)5-8(10)4-6;1-2/h3-5H,1-2H3;1-2H3
InChIKeyWSPDVOGBDLUFHC-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-bromo-5-methylbenzenecarboperoxoate
CID 166686866
methyl 4-[(3-bromo-5-methylbenzoyl)amino]benzoate
CID 104852016
propyl 3-bromo-5-methylbenzoate
CID 115999532
methyl 3-(ethylamino)-5-methylbenzoate
CID 58789800
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
methyl 3-bromo-5-(dimethylamino)benzoate
CID 130652626
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
[3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate
CID 86815652
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 104852583
3-bromo-N-methoxy-N,5-dimethylbenzamide
CID 89425186
methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate
CID 104852229
2-(3-bromo-5-methylphenyl)-2-oxoacetic acid
CID 117358980

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-bromo-5-methylbenzoate?
The IUPAC name of ethane;methyl 3-bromo-5-methylbenzoate (CID 143959951) is ethane;methyl 3-bromo-5-methylbenzoate.
What is the SMILES notation for ethane;methyl 3-bromo-5-methylbenzoate?
The canonical SMILES for ethane;methyl 3-bromo-5-methylbenzoate is CC.COC(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of ethane;methyl 3-bromo-5-methylbenzoate?
The InChIKey is WSPDVOGBDLUFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2.C2H6/c1-6-3-7(9(11)12-2)5-8(10)4-6;1-2/h3-5H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-bromo-5-methylbenzoate?
ethane;methyl 3-bromo-5-methylbenzoate has a molecular weight of 259.14 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-bromo-5-methylbenzoate is sourced from PubChem (CID 143959951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).