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

C10H6F2N2O6 — CID 171015832

IUPAC2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid
SMILESN#Cc1cc(OC(F)F)c(C(O)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6F2N2O6/c11-10(12)20-6-2-4(3-13)1-5(14(18)19)7(6)8(15)9(16)17/h1-2,8,10,15H,(H,16,17)
InChIKeyMXWYPQBNBYCBFH-UHFFFAOYSA-N
MW288.16 g/mol
LogP1.19
Rot. Bonds5

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

2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid (PubChem CID 171015832) has the molecular formula C10H6F2N2O6 and a molecular weight of 288.16 g/mol. Its IUPAC name is 2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid
PubChem CID171015832
Molecular FormulaC10H6F2N2O6
Molecular Weight288.16 g/mol
Exact Mass288.02
IUPAC Name2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid
SMILESN#Cc1cc(OC(F)F)c(C(O)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6F2N2O6/c11-10(12)20-6-2-4(3-13)1-5(14(18)19)7(6)8(15)9(16)17/h1-2,8,10,15H,(H,16,17)
InChIKeyMXWYPQBNBYCBFH-UHFFFAOYSA-N
XLogP1.19
TPSA133.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]-2-hydroxyacetic acid
CID 171027896
2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid
CID 171030873
(E)-3-[5-cyano-3-(difluoromethoxy)-2-nitrophenyl]prop-2-enoic acid
CID 171015241
2-[2-cyano-4-(difluoromethoxy)-5-formylphenyl]-2-hydroxyacetic acid
CID 171030869
ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate
CID 134651675
(E)-3-[5-cyano-4-(difluoromethoxy)-2-nitrophenyl]prop-2-enoic acid
CID 171015323
2-amino-4-cyano-6-(difluoromethoxy)benzoic acid
CID 171022488
2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid
CID 171027691
methyl 5-cyano-3-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646334
2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid
CID 171022441
2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid
CID 171028049
2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171027267

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid (CID 171015832) is 2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid is N#Cc1cc(OC(F)F)c(C(O)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid?
The InChIKey is MXWYPQBNBYCBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2O6/c11-10(12)20-6-2-4(3-13)1-5(14(18)19)7(6)8(15)9(16)17/h1-2,8,10,15H,(H,16,17).
What are the key properties of 2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid?
2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid has a molecular weight of 288.16 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-(difluoromethoxy)-6-nitrophenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 171015832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).