methyl 3-bromo-2-cyano-6-formylbenzoate

C10H6BrNO3 — CID 131497508

IUPACmethyl 3-bromo-2-cyano-6-formylbenzoate
SMILESCOC(=O)c1c(C=O)ccc(Br)c1C#N
InChIInChI=1S/C10H6BrNO3/c1-15-10(14)9-6(5-13)2-3-8(11)7(9)4-12/h2-3,5H,1H3
InChIKeyNHTKYBKTVLDEIP-UHFFFAOYSA-N
MW268.07 g/mol
LogP1.92
Rot. Bonds2

About methyl 3-bromo-2-cyano-6-formylbenzoate

methyl 3-bromo-2-cyano-6-formylbenzoate (PubChem CID 131497508) has the molecular formula C10H6BrNO3 and a molecular weight of 268.07 g/mol. Its IUPAC name is methyl 3-bromo-2-cyano-6-formylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-cyano-6-formylbenzoate
PubChem CID131497508
Molecular FormulaC10H6BrNO3
Molecular Weight268.07 g/mol
Exact Mass266.95
IUPAC Namemethyl 3-bromo-2-cyano-6-formylbenzoate
SMILESCOC(=O)c1c(C=O)ccc(Br)c1C#N
InChIInChI=1S/C10H6BrNO3/c1-15-10(14)9-6(5-13)2-3-8(11)7(9)4-12/h2-3,5H,1H3
InChIKeyNHTKYBKTVLDEIP-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-6-formyl-3-methylbenzoate
CID 131263077
methyl 2-cyano-6-formyl-3-nitrobenzoate
CID 134647429
methyl 2-cyano-3-formyl-6-sulfanylbenzoate
CID 134647291
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
methyl 3-bromo-2-cyano-4-formylbenzoate
CID 131497506
methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate
CID 134649553
methyl 6-cyano-3-formyl-2-hydroxybenzoate
CID 131610965
methyl 5-bromo-2-cyano-3-formylbenzoate
CID 121227765
methyl 3-cyano-4-formyl-2-methoxybenzoate
CID 134647318
methyl 3-cyano-6-formyl-2-(trifluoromethyl)benzoate
CID 134649622
methyl 3-cyano-6-formyl-2-(trifluoromethoxy)benzoate
CID 134647371
methyl 2-amino-6-bromo-3-cyanobenzoate
CID 171023287

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-cyano-6-formylbenzoate?
The IUPAC name of methyl 3-bromo-2-cyano-6-formylbenzoate (CID 131497508) is methyl 3-bromo-2-cyano-6-formylbenzoate.
What is the SMILES notation for methyl 3-bromo-2-cyano-6-formylbenzoate?
The canonical SMILES for methyl 3-bromo-2-cyano-6-formylbenzoate is COC(=O)c1c(C=O)ccc(Br)c1C#N.
What is the InChIKey of methyl 3-bromo-2-cyano-6-formylbenzoate?
The InChIKey is NHTKYBKTVLDEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO3/c1-15-10(14)9-6(5-13)2-3-8(11)7(9)4-12/h2-3,5H,1H3.
What are the key properties of methyl 3-bromo-2-cyano-6-formylbenzoate?
methyl 3-bromo-2-cyano-6-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 3-bromo-2-cyano-6-formylbenzoate is sourced from PubChem (CID 131497508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).