2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole

C13H15ClN2O3 — CID 11150250

IUPAC2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC(C1=NC(C)(C)CO1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN2O3/c1-8(12-15-13(2,3)7-19-12)10-6-9(16(17)18)4-5-11(10)14/h4-6,8H,7H2,1-3H3
InChIKeyBRSVJOJLZYZFNY-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.56
Rot. Bonds3

About 2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole

2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 11150250) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID11150250
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC(C1=NC(C)(C)CO1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN2O3/c1-8(12-15-13(2,3)7-19-12)10-6-9(16(17)18)4-5-11(10)14/h4-6,8H,7H2,1-3H3
InChIKeyBRSVJOJLZYZFNY-UHFFFAOYSA-N
XLogP3.56
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
(1S)-1-(2-chloro-5-nitrophenyl)prop-2-en-1-amine
CID 131084690
2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5255425
(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131292262
2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
CID 171206747
methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate
CID 171206781
2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7222383
methyl (2R)-2-amino-2-(2-chloro-5-nitrophenyl)acetate;hydrochloride
CID 171226356
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole (CID 11150250) is 2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole is CC(C1=NC(C)(C)CO1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is BRSVJOJLZYZFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-8(12-15-13(2,3)7-19-12)10-6-9(16(17)18)4-5-11(10)14/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 282.73 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 11150250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).