methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate

C11H8BrNO3 — CID 134635476

IUPACmethyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate
SMILESCOC(=O)Cc1cc(Br)c(C#N)cc1C=O
InChIInChI=1S/C11H8BrNO3/c1-16-11(15)4-7-3-10(12)8(5-13)2-9(7)6-14/h2-3,6H,4H2,1H3
InChIKeyHAWPROJWHFRJLD-UHFFFAOYSA-N
MW282.09 g/mol
LogP1.85
Rot. Bonds3

About methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate

methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate (PubChem CID 134635476) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate
PubChem CID134635476
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Namemethyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate
SMILESCOC(=O)Cc1cc(Br)c(C#N)cc1C=O
InChIInChI=1S/C11H8BrNO3/c1-16-11(15)4-7-3-10(12)8(5-13)2-9(7)6-14/h2-3,6H,4H2,1H3
InChIKeyHAWPROJWHFRJLD-UHFFFAOYSA-N
XLogP1.85
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-bromo-4-cyano-2-hydroxyphenyl)acetate
CID 131576437
methyl 2-(2-bromo-4-cyano-5-fluorophenyl)acetate
CID 131256038
methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate
CID 134634929
methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate
CID 171015081
methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate
CID 134658301
methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
CID 134658085
methyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134613935
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
methyl 2-(4-cyano-2,5-difluorophenyl)acetate
CID 86694454
methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate
CID 157063999
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659
methyl 2-(5-chloro-2-formyl-4-methylphenyl)acetate
CID 171021917

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate?
The IUPAC name of methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate (CID 134635476) is methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate.
What is the SMILES notation for methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate?
The canonical SMILES for methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate is COC(=O)Cc1cc(Br)c(C#N)cc1C=O.
What is the InChIKey of methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate?
The InChIKey is HAWPROJWHFRJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-16-11(15)4-7-3-10(12)8(5-13)2-9(7)6-14/h2-3,6H,4H2,1H3.
What are the key properties of methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate?
methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate has a molecular weight of 282.09 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate is sourced from PubChem (CID 134635476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).