2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid

C9H5F2NO4 — CID 119024073

IUPAC2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid
SMILESN#Cc1c(C(=O)O)ccc(OC(F)F)c1O
InChIInChI=1S/C9H5F2NO4/c10-9(11)16-6-2-1-4(8(14)15)5(3-12)7(6)13/h1-2,9,13H,(H,14,15)
InChIKeyTXVUWVZAMSQCDB-UHFFFAOYSA-N
MW229.14 g/mol
LogP1.56
Rot. Bonds3

About 2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid

2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid (PubChem CID 119024073) has the molecular formula C9H5F2NO4 and a molecular weight of 229.14 g/mol. Its IUPAC name is 2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid
PubChem CID119024073
Molecular FormulaC9H5F2NO4
Molecular Weight229.14 g/mol
Exact Mass229.02
IUPAC Name2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid
SMILESN#Cc1c(C(=O)O)ccc(OC(F)F)c1O
InChIInChI=1S/C9H5F2NO4/c10-9(11)16-6-2-1-4(8(14)15)5(3-12)7(6)13/h1-2,9,13H,(H,14,15)
InChIKeyTXVUWVZAMSQCDB-UHFFFAOYSA-N
XLogP1.56
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate
CID 134651506
2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid
CID 119008884
5-amino-2-cyano-3-(difluoromethoxy)benzoic acid
CID 171022612
4-(difluoromethoxy)-2,3-difluorobenzoic acid
CID 46311566
2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078
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
4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid
CID 131290840
5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid
CID 134651854
2-amino-3-cyano-6-(difluoromethoxy)benzoic acid
CID 171022351
2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid
CID 119010336

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid?
The IUPAC name of 2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid (CID 119024073) is 2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid.
What is the SMILES notation for 2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid?
The canonical SMILES for 2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid is N#Cc1c(C(=O)O)ccc(OC(F)F)c1O.
What is the InChIKey of 2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid?
The InChIKey is TXVUWVZAMSQCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO4/c10-9(11)16-6-2-1-4(8(14)15)5(3-12)7(6)13/h1-2,9,13H,(H,14,15).
What are the key properties of 2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid?
2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid has a molecular weight of 229.14 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid is sourced from PubChem (CID 119024073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).