methyl 3-bromo-2-cyano-5-methoxybenzoate

C10H8BrNO3 — CID 131390372

IUPACmethyl 3-bromo-2-cyano-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(Br)c1C#N
InChIInChI=1S/C10H8BrNO3/c1-14-6-3-7(10(13)15-2)8(5-12)9(11)4-6/h3-4H,1-2H3
InChIKeyDJQCTLSAOCENSL-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.12
Rot. Bonds2

About methyl 3-bromo-2-cyano-5-methoxybenzoate

methyl 3-bromo-2-cyano-5-methoxybenzoate (PubChem CID 131390372) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is methyl 3-bromo-2-cyano-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-cyano-5-methoxybenzoate
PubChem CID131390372
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Namemethyl 3-bromo-2-cyano-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(Br)c1C#N
InChIInChI=1S/C10H8BrNO3/c1-14-6-3-7(10(13)15-2)8(5-12)9(11)4-6/h3-4H,1-2H3
InChIKeyDJQCTLSAOCENSL-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

methyl 3-bromo-4-cyano-5-methoxybenzoate
CID 131390376
methyl 5-bromo-2-cyano-3-formylbenzoate
CID 121227765
methyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate
CID 134647742
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
ethyl 2-cyano-5-methoxy-3-sulfanylbenzoate
CID 134642184
ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate
CID 134652638
methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate
CID 14741748
methyl 4-bromo-2-cyano-3-(hydroxymethyl)benzoate
CID 131274872
2-acetyl-6-fluoro-4-methoxybenzonitrile
CID 131604971
methyl 2-cyano-5-fluoro-3-methylbenzoate
CID 131090914
methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-cyano-5-methoxybenzoate?
The IUPAC name of methyl 3-bromo-2-cyano-5-methoxybenzoate (CID 131390372) is methyl 3-bromo-2-cyano-5-methoxybenzoate.
What is the SMILES notation for methyl 3-bromo-2-cyano-5-methoxybenzoate?
The canonical SMILES for methyl 3-bromo-2-cyano-5-methoxybenzoate is COC(=O)c1cc(OC)cc(Br)c1C#N.
What is the InChIKey of methyl 3-bromo-2-cyano-5-methoxybenzoate?
The InChIKey is DJQCTLSAOCENSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-14-6-3-7(10(13)15-2)8(5-12)9(11)4-6/h3-4H,1-2H3.
What are the key properties of methyl 3-bromo-2-cyano-5-methoxybenzoate?
methyl 3-bromo-2-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-2-cyano-5-methoxybenzoate is sourced from PubChem (CID 131390372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).