methyl 5-bromo-2-cyano-3-formylbenzoate

C10H6BrNO3 — CID 121227765

IUPACmethyl 5-bromo-2-cyano-3-formylbenzoate
SMILESCOC(=O)c1cc(Br)cc(C=O)c1C#N
InChIInChI=1S/C10H6BrNO3/c1-15-10(14)8-3-7(11)2-6(5-13)9(8)4-12/h2-3,5H,1H3
InChIKeyMSYIFQKDQCQPTR-UHFFFAOYSA-N
MW268.07 g/mol
LogP1.92
Rot. Bonds2

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

methyl 5-bromo-2-cyano-3-formylbenzoate (PubChem CID 121227765) has the molecular formula C10H6BrNO3 and a molecular weight of 268.07 g/mol. Its IUPAC name is methyl 5-bromo-2-cyano-3-formylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-cyano-3-formylbenzoate
PubChem CID121227765
Molecular FormulaC10H6BrNO3
Molecular Weight268.07 g/mol
Exact Mass266.95
IUPAC Namemethyl 5-bromo-2-cyano-3-formylbenzoate
SMILESCOC(=O)c1cc(Br)cc(C=O)c1C#N
InChIInChI=1S/C10H6BrNO3/c1-15-10(14)8-3-7(11)2-6(5-13)9(8)4-12/h2-3,5H,1H3
InChIKeyMSYIFQKDQCQPTR-UHFFFAOYSA-N
XLogP1.92
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.07
LogP ≤ 51.92
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-cyano-3-formyl-5-sulfanylbenzoate
CID 134647359
methyl 3-bromo-2-cyano-4-formylbenzoate
CID 131497506
methyl 3-bromo-2-cyano-6-formylbenzoate
CID 131497508
methyl 2-cyano-5-formyl-3-methylbenzoate
CID 131263079
methyl 3-bromo-2-cyano-5-methoxybenzoate
CID 131390372
methyl 3-cyano-4-formyl-2-methoxybenzoate
CID 134647318
methyl 3-chloro-4-cyano-5-formylbenzoate
CID 131449655
methyl 5-bromo-2-chloro-3-cyanobenzoate
CID 130748892
methyl 6-bromo-3-formyl-1H-indole-4-carboxylate
CID 91933768
methyl 5-bromo-3-formyl-1H-indole-7-carboxylate
CID 131523033
methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate
CID 134634929
methyl 3-bromo-4-chloro-2-cyanobenzoate
CID 130621239

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-cyano-3-formylbenzoate?
The IUPAC name of methyl 5-bromo-2-cyano-3-formylbenzoate (CID 121227765) is methyl 5-bromo-2-cyano-3-formylbenzoate.
What is the SMILES notation for methyl 5-bromo-2-cyano-3-formylbenzoate?
The canonical SMILES for methyl 5-bromo-2-cyano-3-formylbenzoate is COC(=O)c1cc(Br)cc(C=O)c1C#N.
What is the InChIKey of methyl 5-bromo-2-cyano-3-formylbenzoate?
The InChIKey is MSYIFQKDQCQPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO3/c1-15-10(14)8-3-7(11)2-6(5-13)9(8)4-12/h2-3,5H,1H3.
What are the key properties of methyl 5-bromo-2-cyano-3-formylbenzoate?
methyl 5-bromo-2-cyano-3-formylbenzoate has a molecular weight of 268.07 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-cyano-3-formylbenzoate is sourced from PubChem (CID 121227765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).