(2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone

C11H7N3O6 — CID 54227648

IUPAC(2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H7N3O6/c1-6-9(5-12-20-6)11(15)8-3-2-7(13(16)17)4-10(8)14(18)19/h2-5H,1H3
InChIKeyQGZNITWOYITWOY-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.03
Rot. Bonds4

About (2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone

(2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 54227648) has the molecular formula C11H7N3O6 and a molecular weight of 277.19 g/mol. Its IUPAC name is (2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone
PubChem CID54227648
Molecular FormulaC11H7N3O6
Molecular Weight277.19 g/mol
Exact Mass277.03
IUPAC Name(2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H7N3O6/c1-6-9(5-12-20-6)11(15)8-3-2-7(13(16)17)4-10(8)14(18)19/h2-5H,1H3
InChIKeyQGZNITWOYITWOY-UHFFFAOYSA-N
XLogP2.03
TPSA129.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 54005429
N-(2-chloro-4-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 23853374
[5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone
CID 54092555
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
amino 2,4-dinitrobenzoate
CID 171789666
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
CID 3090029
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide
CID 5120392
(2-amino-5-nitrophenyl)-(2-nitrophenyl)methanone
CID 11580100
chloryl 2,4-dinitrobenzoate
CID 141207140
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid
CID 114317835

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone (CID 54227648) is (2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone is Cc1oncc1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is QGZNITWOYITWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O6/c1-6-9(5-12-20-6)11(15)8-3-2-7(13(16)17)4-10(8)14(18)19/h2-5H,1H3.
What are the key properties of (2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone?
(2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 277.19 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 54227648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).