methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate

C11H8BrNO3 — CID 134634929

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

About methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate

methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate (PubChem CID 134634929) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate
PubChem CID134634929
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Namemethyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate
SMILESCOC(=O)Cc1cc(Br)c(C#N)c(C=O)c1
InChIInChI=1S/C11H8BrNO3/c1-16-11(15)4-7-2-8(6-14)9(5-13)10(12)3-7/h2-3,6H,4H2,1H3
InChIKeyACGBVVFEVJFIHB-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-[4-cyano-3-formyl-5-(trifluoromethyl)phenyl]acetate
CID 134658297
methyl 2-(3-bromo-4-cyano-5-fluorophenyl)acetate
CID 131402010
methyl 2-[3-bromo-2-cyano-5-(hydroxymethyl)phenyl]acetate
CID 134638904
methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate
CID 134635476
methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate
CID 157063999
methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate
CID 131568096
methyl 5-bromo-2-cyano-3-formylbenzoate
CID 121227765
ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate
CID 134638501
methyl 2-[3,5-bis(bromomethyl)phenyl]acetate
CID 89250496
methyl 2-(3-bromo-6-chloro-2-cyanophenyl)acetate
CID 131434355
methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate
CID 131272423
methyl 3-bromo-2-cyano-6-formylbenzoate
CID 131497508

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate?
The IUPAC name of methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate (CID 134634929) is methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate.
What is the SMILES notation for methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate?
The canonical SMILES for methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate is COC(=O)Cc1cc(Br)c(C#N)c(C=O)c1.
What is the InChIKey of methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate?
The InChIKey is ACGBVVFEVJFIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-16-11(15)4-7-2-8(6-14)9(5-13)10(12)3-7/h2-3,6H,4H2,1H3.
What are the key properties of methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate?
methyl 2-(3-bromo-4-cyano-5-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-(3-bromo-4-cyano-5-formylphenyl)acetate is sourced from PubChem (CID 134634929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).