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

C12H11ClN2O3 — CID 43326978

IUPAC2-(1-chloroethyl)-4-methyl-5-(3-nitrophenyl)-1,3-oxazole
SMILESCc1nc(C(C)Cl)oc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN2O3/c1-7(13)12-14-8(2)11(18-12)9-4-3-5-10(6-9)15(16)17/h3-7H,1-2H3
InChIKeyXBVZZRAHPJXAHG-UHFFFAOYSA-N
MW266.68 g/mol
LogP3.86
Rot. Bonds3

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

2-(1-chloroethyl)-4-methyl-5-(3-nitrophenyl)-1,3-oxazole (PubChem CID 43326978) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4-methyl-5-(3-nitrophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4-methyl-5-(3-nitrophenyl)-1,3-oxazole
PubChem CID43326978
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name2-(1-chloroethyl)-4-methyl-5-(3-nitrophenyl)-1,3-oxazole
SMILESCc1nc(C(C)Cl)oc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN2O3/c1-7(13)12-14-8(2)11(18-12)9-4-3-5-10(6-9)15(16)17/h3-7H,1-2H3
InChIKeyXBVZZRAHPJXAHG-UHFFFAOYSA-N
XLogP3.86
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid
CID 43133305
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46739367
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
1-[5-(3-nitrophenyl)furan-2-yl]ethanol
CID 62499247
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
CID 62742267
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methanethiol
CID 82453456
N-[[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methyl]cyclopropanamine
CID 82453445
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757
5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62232635

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-4-methyl-5-(3-nitrophenyl)-1,3-oxazole?
The IUPAC name of 2-(1-chloroethyl)-4-methyl-5-(3-nitrophenyl)-1,3-oxazole (CID 43326978) is 2-(1-chloroethyl)-4-methyl-5-(3-nitrophenyl)-1,3-oxazole.
What is the SMILES notation for 2-(1-chloroethyl)-4-methyl-5-(3-nitrophenyl)-1,3-oxazole?
The canonical SMILES for 2-(1-chloroethyl)-4-methyl-5-(3-nitrophenyl)-1,3-oxazole is Cc1nc(C(C)Cl)oc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(1-chloroethyl)-4-methyl-5-(3-nitrophenyl)-1,3-oxazole?
The InChIKey is XBVZZRAHPJXAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-7(13)12-14-8(2)11(18-12)9-4-3-5-10(6-9)15(16)17/h3-7H,1-2H3.
What are the key properties of 2-(1-chloroethyl)-4-methyl-5-(3-nitrophenyl)-1,3-oxazole?
2-(1-chloroethyl)-4-methyl-5-(3-nitrophenyl)-1,3-oxazole has a molecular weight of 266.68 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4-methyl-5-(3-nitrophenyl)-1,3-oxazole is sourced from PubChem (CID 43326978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).