methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate

C11H7F2NO4 — CID 134649553

IUPACmethyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate
SMILESCOC(=O)c1c(OC(F)F)ccc(C=O)c1C#N
InChIInChI=1S/C11H7F2NO4/c1-17-10(16)9-7(4-14)6(5-15)2-3-8(9)18-11(12)13/h2-3,5,11H,1H3
InChIKeyFHLPOZUYIJXJFR-UHFFFAOYSA-N
MW255.18 g/mol
LogP1.76
Rot. Bonds4

About methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate

methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate (PubChem CID 134649553) has the molecular formula C11H7F2NO4 and a molecular weight of 255.18 g/mol. Its IUPAC name is methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate
PubChem CID134649553
Molecular FormulaC11H7F2NO4
Molecular Weight255.18 g/mol
Exact Mass255.03
IUPAC Namemethyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate
SMILESCOC(=O)c1c(OC(F)F)ccc(C=O)c1C#N
InChIInChI=1S/C11H7F2NO4/c1-17-10(16)9-7(4-14)6(5-15)2-3-8(9)18-11(12)13/h2-3,5,11H,1H3
InChIKeyFHLPOZUYIJXJFR-UHFFFAOYSA-N
XLogP1.76
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
CID 134646239
methyl 2-cyano-3-formyl-6-sulfanylbenzoate
CID 134647291
2-[2-cyano-6-(difluoromethoxy)-3-formylphenyl]-2-hydroxyacetic acid
CID 171014777
methyl 3-cyano-6-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646520
methyl 2-cyano-6-formyl-3-methylbenzoate
CID 131263077
methyl 3-bromo-2-cyano-6-formylbenzoate
CID 131497508
methyl 2-cyano-5-(difluoromethoxy)-4-formylbenzoate
CID 134646562
methyl 2-chloro-3-cyano-4-(difluoromethoxy)benzoate
CID 134646095
methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate
CID 134646099
methyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134646581
(E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
CID 171011272
methyl 3-cyano-4-formyl-2-methoxybenzoate
CID 134647318

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate?
The IUPAC name of methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate (CID 134649553) is methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate.
What is the SMILES notation for methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate?
The canonical SMILES for methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate is COC(=O)c1c(OC(F)F)ccc(C=O)c1C#N.
What is the InChIKey of methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate?
The InChIKey is FHLPOZUYIJXJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO4/c1-17-10(16)9-7(4-14)6(5-15)2-3-8(9)18-11(12)13/h2-3,5,11H,1H3.
What are the key properties of methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate?
methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate has a molecular weight of 255.18 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate is sourced from PubChem (CID 134649553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).