5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride

C12H9ClN2O4 — CID 82371567

IUPAC5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride
SMILESCc1ccc(-c2noc(C)c2C(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O4/c1-6-3-4-8(5-9(6)15(17)18)11-10(12(13)16)7(2)19-14-11/h3-5H,1-2H3
InChIKeyJFNWBKGHWOGCAS-UHFFFAOYSA-N
MW280.67 g/mol
LogP3.25
Rot. Bonds3

About 5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride

5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride (PubChem CID 82371567) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride
PubChem CID82371567
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride
SMILESCc1ccc(-c2noc(C)c2C(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O4/c1-6-3-4-8(5-9(6)15(17)18)11-10(12(13)16)7(2)19-14-11/h3-5H,1-2H3
InChIKeyJFNWBKGHWOGCAS-UHFFFAOYSA-N
XLogP3.25
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5-methyl-N-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxamide
CID 29201390
[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol
CID 79017270
5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid
CID 114317835
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 36662990
2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid
CID 82225715
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene
CID 134628498
2-fluoro-6-(4-methyl-3-nitrophenyl)phenol
CID 69242564
2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953982
4-tert-butyl-N-[4-[5-(4-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide
CID 3660517
ethane;4-methyl-3-nitrobenzamide
CID 143806264

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride (CID 82371567) is 5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride is Cc1ccc(-c2noc(C)c2C(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride?
The InChIKey is JFNWBKGHWOGCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c1-6-3-4-8(5-9(6)15(17)18)11-10(12(13)16)7(2)19-14-11/h3-5H,1-2H3.
What are the key properties of 5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride?
5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride has a molecular weight of 280.67 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 82371567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).