(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid

C11H10N2O5 — CID 95658887

IUPAC(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid
SMILESC[C@]1(C(=O)O)CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C11H10N2O5/c1-11(10(14)15)6-9(12-18-11)7-3-2-4-8(5-7)13(16)17/h2-5H,6H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyLKAINDQBTCSWAP-LLVKDONJSA-N
MW250.21 g/mol
LogP1.56
Rot. Bonds3

About (5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid

(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 95658887) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is (5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid
PubChem CID95658887
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid
SMILESC[C@]1(C(=O)O)CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C11H10N2O5/c1-11(10(14)15)6-9(12-18-11)7-3-2-4-8(5-7)13(16)17/h2-5H,6H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyLKAINDQBTCSWAP-LLVKDONJSA-N
XLogP1.56
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.56
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

(5R)-5-ethenyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-ol
CID 122208756
3-(3,4-difluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 103693713
3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 42882800
1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid
CID 82039214
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
(5R)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051942
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole
CID 24789316
N-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide
CID 16746099
formic acid;1-nitro-3-phenylbenzene
CID 158057338
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of (5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid (CID 95658887) is (5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for (5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for (5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid is C[C@]1(C(=O)O)CC(c2cccc([N+](=O)[O-])c2)=NO1.
What is the InChIKey of (5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is LKAINDQBTCSWAP-LLVKDONJSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-11(10(14)15)6-9(12-18-11)7-3-2-4-8(5-7)13(16)17/h2-5H,6H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid?
(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 250.21 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 95658887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).