methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate

C11H7F2NO3 — CID 134646853

IUPACmethyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)cc(C#N)c1C(F)F
InChIInChI=1S/C11H7F2NO3/c1-17-11(16)8-3-6(5-15)2-7(4-14)9(8)10(12)13/h2-3,5,10H,1H3
InChIKeyCCUWUQQKBYHCJL-UHFFFAOYSA-N
MW239.18 g/mol
LogP2.09
Rot. Bonds3

About methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate

methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate (PubChem CID 134646853) has the molecular formula C11H7F2NO3 and a molecular weight of 239.18 g/mol. Its IUPAC name is methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate
PubChem CID134646853
Molecular FormulaC11H7F2NO3
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Namemethyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)cc(C#N)c1C(F)F
InChIInChI=1S/C11H7F2NO3/c1-17-11(16)8-3-6(5-15)2-7(4-14)9(8)10(12)13/h2-3,5,10H,1H3
InChIKeyCCUWUQQKBYHCJL-UHFFFAOYSA-N
XLogP2.09
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 52.09
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 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134613776
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
methyl 2-cyano-5-formyl-3-methylbenzoate
CID 131263079
methyl 2-cyano-5-(difluoromethoxy)-4-formylbenzoate
CID 134646562
methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
CID 134646983
methyl 2-cyano-4-formyl-6-sulfanylbenzoate
CID 134647361
methyl 2-cyano-4-(difluoromethyl)-5-methoxybenzoate
CID 134646812
methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate
CID 131340499
methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate
CID 121227674
methyl 2-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134646530
methyl 4-cyano-5-(difluoromethyl)-6-methylpyridine-2-carboxylate
CID 134661234
2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid
CID 171014104

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate?
The IUPAC name of methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate (CID 134646853) is methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate.
What is the SMILES notation for methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate?
The canonical SMILES for methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate is COC(=O)c1cc(C=O)cc(C#N)c1C(F)F.
What is the InChIKey of methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate?
The InChIKey is CCUWUQQKBYHCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO3/c1-17-11(16)8-3-6(5-15)2-7(4-14)9(8)10(12)13/h2-3,5,10H,1H3.
What are the key properties of methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate?
methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate has a molecular weight of 239.18 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate is sourced from PubChem (CID 134646853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).