2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid

C10H9F2NO6 — CID 171028049

IUPAC2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid
SMILESCc1cc(C(O)C(=O)O)cc(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H9F2NO6/c1-4-2-5(8(14)9(15)16)3-6(19-10(11)12)7(4)13(17)18/h2-3,8,10,14H,1H3,(H,15,16)
InChIKeyITRQJBBZGGGPCF-UHFFFAOYSA-N
MW277.18 g/mol
LogP1.62
Rot. Bonds5

About 2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid

2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid (PubChem CID 171028049) has the molecular formula C10H9F2NO6 and a molecular weight of 277.18 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid
PubChem CID171028049
Molecular FormulaC10H9F2NO6
Molecular Weight277.18 g/mol
Exact Mass277.04
IUPAC Name2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid
SMILESCc1cc(C(O)C(=O)O)cc(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H9F2NO6/c1-4-2-5(8(14)9(15)16)3-6(19-10(11)12)7(4)13(17)18/h2-3,8,10,14H,1H3,(H,15,16)
InChIKeyITRQJBBZGGGPCF-UHFFFAOYSA-N
XLogP1.62
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(difluoromethoxy)-5-formyl-4-methylphenyl]-2-hydroxyacetic acid
CID 171026626
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]-2-hydroxyacetic acid
CID 171027896
2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid
CID 171027691
2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171007645
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxy-5-methylphenyl)acetic acid
CID 67997136
2-(3,4-dimethoxy-5-methylphenyl)-2-hydroxyacetic acid
CID 117325097
1-[3-(difluoromethoxy)-5-iodo-2-nitrophenyl]ethanone
CID 171032184
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
2-(3,5-difluoro-4-methyl-2-nitrophenoxy)propanoic acid
CID 158591297
3-(difluoromethoxy)-5-methyl-2-nitrobenzaldehyde
CID 171032274
2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 134655858
methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171017345

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid (CID 171028049) is 2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid is Cc1cc(C(O)C(=O)O)cc(OC(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid?
The InChIKey is ITRQJBBZGGGPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO6/c1-4-2-5(8(14)9(15)16)3-6(19-10(11)12)7(4)13(17)18/h2-3,8,10,14H,1H3,(H,15,16).
What are the key properties of 2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid?
2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid has a molecular weight of 277.18 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-5-methyl-4-nitrophenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 171028049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).