(2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

C17H11ClN2O4 — CID 71669801

IUPAC(2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H11ClN2O4/c1-10-15(16(19-24-10)11-5-3-2-4-6-11)17(21)13-8-7-12(20(22)23)9-14(13)18/h2-9H,1H3
InChIKeyLTWYOEFFNRDXNR-UHFFFAOYSA-N
MW342.74 g/mol
LogP4.44
Rot. Bonds4

About (2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

(2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (PubChem CID 71669801) has the molecular formula C17H11ClN2O4 and a molecular weight of 342.74 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
PubChem CID71669801
Molecular FormulaC17H11ClN2O4
Molecular Weight342.74 g/mol
Exact Mass342.04
IUPAC Name(2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H11ClN2O4/c1-10-15(16(19-24-10)11-5-3-2-4-6-11)17(21)13-8-7-12(20(22)23)9-14(13)18/h2-9H,1H3
InChIKeyLTWYOEFFNRDXNR-UHFFFAOYSA-N
XLogP4.44
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 54.44
H-Bond Donors ≤ 50
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

5-methyl-N'-(3-nitrobenzoyl)-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 9033711
2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 7046258
2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 8836733
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 16961571
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[1-(4-nitrophenyl)triazol-4-yl]methanone
CID 138858320
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
1-(4-chloro-2-hydroxy-5-methylphenyl)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propane-1,3-dione
CID 139215502
(2-chloro-4-nitrophenyl)-(furan-2-yl)methanone
CID 18967626
5-nitro-3-phenyl-1,2-benzoxazole
CID 762566
2-chloro-N-methyl-4-nitro-N-phenylbenzamide
CID 799115
N'-(2-chloro-4-nitrobenzoyl)-1,3-diphenylpyrazole-4-carbohydrazide
CID 35001195

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (CID 71669801) is (2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is Cc1onc(-c2ccccc2)c1C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The InChIKey is LTWYOEFFNRDXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O4/c1-10-15(16(19-24-10)11-5-3-2-4-6-11)17(21)13-8-7-12(20(22)23)9-14(13)18/h2-9H,1H3.
What are the key properties of (2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
(2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone has a molecular weight of 342.74 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 71669801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).