4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid

C12H8F2N2O5 — CID 103198972

IUPAC4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1-c1nc(C(F)F)c(C(=O)O)o1
InChIInChI=1S/C12H8F2N2O5/c1-5-3-2-4-6(16(19)20)7(5)11-15-8(10(13)14)9(21-11)12(17)18/h2-4,10H,1H3,(H,17,18)
InChIKeyOHLVYTQVEPKGHL-UHFFFAOYSA-N
MW298.20 g/mol
LogP3.19
Rot. Bonds4

About 4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid

4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 103198972) has the molecular formula C12H8F2N2O5 and a molecular weight of 298.20 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid
PubChem CID103198972
Molecular FormulaC12H8F2N2O5
Molecular Weight298.20 g/mol
Exact Mass298.04
IUPAC Name4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1-c1nc(C(F)F)c(C(=O)O)o1
InChIInChI=1S/C12H8F2N2O5/c1-5-3-2-4-6(16(19)20)7(5)11-15-8(10(13)14)9(21-11)12(17)18/h2-4,10H,1H3,(H,17,18)
InChIKeyOHLVYTQVEPKGHL-UHFFFAOYSA-N
XLogP3.19
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 53.19
H-Bond Donors ≤ 51
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

4-(difluoromethyl)-2-(2-methyl-3-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 103198835
2-(2,6-dichlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198901
4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198970
2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198896
2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 114373252
2-(4-tert-butylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198975
2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 107953427
1-methyl-3-nitro-2-phenylbenzene
CID 12733092
N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62137203
2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373711
6-(difluoromethyl)-5-nitropyridine-2-carboxylic acid
CID 118809026
N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62138133

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid (CID 103198972) is 4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid is Cc1cccc([N+](=O)[O-])c1-c1nc(C(F)F)c(C(=O)O)o1.
What is the InChIKey of 4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is OHLVYTQVEPKGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O5/c1-5-3-2-4-6(16(19)20)7(5)11-15-8(10(13)14)9(21-11)12(17)18/h2-4,10H,1H3,(H,17,18).
What are the key properties of 4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid?
4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 298.20 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 103198972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).