2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid

C12H8N2O7 — CID 102953982

IUPAC2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid
SMILESCc1ccc(-c2nc(C(=O)O)c(C(=O)O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8N2O7/c1-5-2-3-6(4-7(5)14(19)20)10-13-8(11(15)16)9(21-10)12(17)18/h2-4H,1H3,(H,15,16)(H,17,18)
InChIKeyPCRVOHXOLCSVJQ-UHFFFAOYSA-N
MW292.20 g/mol
LogP1.95
Rot. Bonds4

About 2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid

2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid (PubChem CID 102953982) has the molecular formula C12H8N2O7 and a molecular weight of 292.20 g/mol. Its IUPAC name is 2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid
PubChem CID102953982
Molecular FormulaC12H8N2O7
Molecular Weight292.20 g/mol
Exact Mass292.03
IUPAC Name2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid
SMILESCc1ccc(-c2nc(C(=O)O)c(C(=O)O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8N2O7/c1-5-2-3-6(4-7(5)14(19)20)10-13-8(11(15)16)9(21-10)12(17)18/h2-4H,1H3,(H,15,16)(H,17,18)
InChIKeyPCRVOHXOLCSVJQ-UHFFFAOYSA-N
XLogP1.95
TPSA143.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 51.95
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-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953844
5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid
CID 114317835
2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953955
5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62232635
2-ethyl-6-(4-methyl-3-nitrophenyl)pyridine-3-carboxylic acid
CID 116532972
2-[[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327708
2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole
CID 3603078
6-chloro-2-(4-methyl-3-nitrophenyl)-[1,3]oxazolo[5,4-b]pyridine
CID 82337729
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid
CID 82225715
6,7-dimethoxy-2-(4-methyl-3-nitrophenyl)-3,1-benzoxazin-4-one
CID 2974348
2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one
CID 1345437

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid?
The IUPAC name of 2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid (CID 102953982) is 2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid?
The canonical SMILES for 2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid is Cc1ccc(-c2nc(C(=O)O)c(C(=O)O)o2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid?
The InChIKey is PCRVOHXOLCSVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O7/c1-5-2-3-6(4-7(5)14(19)20)10-13-8(11(15)16)9(21-10)12(17)18/h2-4H,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid?
2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid has a molecular weight of 292.20 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid is sourced from PubChem (CID 102953982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).