azetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

C13H13N3O4 — CID 75484338

IUPACazetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESO=C(C1CC(c2ccccc2[N+](=O)[O-])=NO1)N1CCC1
InChIInChI=1S/C13H13N3O4/c17-13(15-6-3-7-15)12-8-10(14-20-12)9-4-1-2-5-11(9)16(18)19/h1-2,4-5,12H,3,6-8H2
InChIKeyGYDVHEHQIXZJOK-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.32
Rot. Bonds3

About azetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

azetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 75484338) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is azetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
PubChem CID75484338
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Nameazetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESO=C(C1CC(c2ccccc2[N+](=O)[O-])=NO1)N1CCC1
InChIInChI=1S/C13H13N3O4/c17-13(15-6-3-7-15)12-8-10(14-20-12)9-4-1-2-5-11(9)16(18)19/h1-2,4-5,12H,3,6-8H2
InChIKeyGYDVHEHQIXZJOK-UHFFFAOYSA-N
XLogP1.32
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.32
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

(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078758
N-cyclobutyl-N-methyl-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 75519253
(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonitrile
CID 99993841
1-[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide
CID 3158090
[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 40638457
[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1302265
3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 11722914
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 20869160
1-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide
CID 129367099
(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 6966214

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The IUPAC name of azetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 75484338) is azetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The canonical SMILES for azetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is O=C(C1CC(c2ccccc2[N+](=O)[O-])=NO1)N1CCC1.
What is the InChIKey of azetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The InChIKey is GYDVHEHQIXZJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-13(15-6-3-7-15)12-8-10(14-20-12)9-4-1-2-5-11(9)16(18)19/h1-2,4-5,12H,3,6-8H2.
What are the key properties of azetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
azetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone has a molecular weight of 275.26 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 75484338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).