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

C11H7ClN2O4 — CID 54005429

IUPAC(4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7ClN2O4/c1-6-9(5-13-18-6)11(15)8-3-2-7(12)4-10(8)14(16)17/h2-5H,1H3
InChIKeyKONQSMYFHFGPNB-UHFFFAOYSA-N
MW266.64 g/mol
LogP2.78
Rot. Bonds3

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

(4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 54005429) has the molecular formula C11H7ClN2O4 and a molecular weight of 266.64 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone
PubChem CID54005429
Molecular FormulaC11H7ClN2O4
Molecular Weight266.64 g/mol
Exact Mass266.01
IUPAC Name(4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7ClN2O4/c1-6-9(5-13-18-6)11(15)8-3-2-7(12)4-10(8)14(16)17/h2-5H,1H3
InChIKeyKONQSMYFHFGPNB-UHFFFAOYSA-N
XLogP2.78
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.64
LogP ≤ 52.78
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

(2,4-dinitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 54227648
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
[5-(4-methylphenyl)-1,2-oxazol-4-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone
CID 54092555
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
4-chloro-N-(3-hydroxy-4-methylphenyl)-2-nitrobenzamide
CID 64793088
4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 697216
(2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate
CID 13292176
5-(4-chloro-2-nitrobenzoyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 142739840
N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide
CID 63391034
5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid
CID 17015024
(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
CID 2725615
1-cyanoethyl 4-chloro-2-nitrobenzoate
CID 16796803

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone (CID 54005429) is (4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone is Cc1oncc1C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is KONQSMYFHFGPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O4/c1-6-9(5-13-18-6)11(15)8-3-2-7(12)4-10(8)14(16)17/h2-5H,1H3.
What are the key properties of (4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone?
(4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 266.64 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitrophenyl)-(5-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 54005429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).