2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid

C11H7F2NO5 — CID 171030873

IUPAC2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid
SMILESN#Cc1cc(C=O)cc(OC(F)F)c1C(O)C(=O)O
InChIInChI=1S/C11H7F2NO5/c12-11(13)19-7-2-5(4-15)1-6(3-14)8(7)9(16)10(17)18/h1-2,4,9,11,16H,(H,17,18)
InChIKeyQKDAEXCKAFQSKA-UHFFFAOYSA-N
MW271.18 g/mol
LogP1.09
Rot. Bonds5

About 2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid

2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid (PubChem CID 171030873) has the molecular formula C11H7F2NO5 and a molecular weight of 271.18 g/mol. Its IUPAC name is 2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid
PubChem CID171030873
Molecular FormulaC11H7F2NO5
Molecular Weight271.18 g/mol
Exact Mass271.03
IUPAC Name2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid
SMILESN#Cc1cc(C=O)cc(OC(F)F)c1C(O)C(=O)O
InChIInChI=1S/C11H7F2NO5/c12-11(13)19-7-2-5(4-15)1-6(3-14)8(7)9(16)10(17)18/h1-2,4,9,11,16H,(H,17,18)
InChIKeyQKDAEXCKAFQSKA-UHFFFAOYSA-N
XLogP1.09
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid
CID 171014104
2-[2-cyano-4-(difluoromethoxy)-5-formylphenyl]-2-hydroxyacetic acid
CID 171030869
2-[3-cyano-2-(difluoromethoxy)-6-formylphenyl]-2-hydroxyacetic acid
CID 171014865
2-[3-(difluoromethoxy)-2-fluoro-5-formylphenyl]-2-hydroxyacetic acid
CID 171026323
2-[4-cyano-3-(difluoromethoxy)-5-formylphenyl]-2-hydroxyacetic acid
CID 171030881
2-[2-cyano-6-(difluoromethoxy)-3-formylphenyl]-2-hydroxyacetic acid
CID 171014777
2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid
CID 171015832
methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate
CID 134646853
2-(difluoromethoxy)-4-formyl-6-methylbenzoic acid
CID 171032084
2-[3-(difluoromethoxy)-5-formyl-4-methylphenyl]-2-hydroxyacetic acid
CID 171026626
methyl 2-cyano-5-(difluoromethoxy)-4-formylbenzoate
CID 134646562
2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid
CID 171027691

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid (CID 171030873) is 2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid is N#Cc1cc(C=O)cc(OC(F)F)c1C(O)C(=O)O.
What is the InChIKey of 2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid?
The InChIKey is QKDAEXCKAFQSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO5/c12-11(13)19-7-2-5(4-15)1-6(3-14)8(7)9(16)10(17)18/h1-2,4,9,11,16H,(H,17,18).
What are the key properties of 2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid?
2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid has a molecular weight of 271.18 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 171030873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).