methyl 3-bromo-4-cyano-5-methoxybenzoate

C10H8BrNO3 — CID 131390376

IUPACmethyl 3-bromo-4-cyano-5-methoxybenzoate
SMILESCOC(=O)c1cc(Br)c(C#N)c(OC)c1
InChIInChI=1S/C10H8BrNO3/c1-14-9-4-6(10(13)15-2)3-8(11)7(9)5-12/h3-4H,1-2H3
InChIKeyXREOXBPKRLREIU-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.12
Rot. Bonds2

About methyl 3-bromo-4-cyano-5-methoxybenzoate

methyl 3-bromo-4-cyano-5-methoxybenzoate (PubChem CID 131390376) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is methyl 3-bromo-4-cyano-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-cyano-5-methoxybenzoate
PubChem CID131390376
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Namemethyl 3-bromo-4-cyano-5-methoxybenzoate
SMILESCOC(=O)c1cc(Br)c(C#N)c(OC)c1
InChIInChI=1S/C10H8BrNO3/c1-14-9-4-6(10(13)15-2)3-8(11)7(9)5-12/h3-4H,1-2H3
InChIKeyXREOXBPKRLREIU-UHFFFAOYSA-N
XLogP2.12
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-cyano-5-methoxybenzoic acid
CID 131142981
methyl 4-cyano-3-ethyl-5-methoxybenzoate
CID 134613499
methyl 4-cyano-3-(difluoromethyl)-5-methoxybenzoate
CID 134646931
methyl 3-bromo-2-cyano-5-methoxybenzoate
CID 131390372
2-bromo-6-methoxy-4-methylbenzonitrile
CID 131293442
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
4-cyano-3-methoxy-5-methylbenzoyl chloride
CID 171027009
ethyl 3-chloro-4-cyano-5-methoxybenzoate
CID 134651004
ethyl 4-cyano-3-fluoro-5-methoxybenzoate
CID 134644139
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 3049418
4-acetyl-2-fluoro-6-methoxybenzonitrile
CID 131590815

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-cyano-5-methoxybenzoate?
The IUPAC name of methyl 3-bromo-4-cyano-5-methoxybenzoate (CID 131390376) is methyl 3-bromo-4-cyano-5-methoxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-cyano-5-methoxybenzoate?
The canonical SMILES for methyl 3-bromo-4-cyano-5-methoxybenzoate is COC(=O)c1cc(Br)c(C#N)c(OC)c1.
What is the InChIKey of methyl 3-bromo-4-cyano-5-methoxybenzoate?
The InChIKey is XREOXBPKRLREIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-14-9-4-6(10(13)15-2)3-8(11)7(9)5-12/h3-4H,1-2H3.
What are the key properties of methyl 3-bromo-4-cyano-5-methoxybenzoate?
methyl 3-bromo-4-cyano-5-methoxybenzoate has a molecular weight of 270.08 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-cyano-5-methoxybenzoate is sourced from PubChem (CID 131390376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).