3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole

C15H16N2O3 — CID 178119047

IUPAC3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole
SMILESCc1conc1C(c1cccc([N+](=O)[O-])c1)C1CCC1
InChIInChI=1S/C15H16N2O3/c1-10-9-20-16-15(10)14(11-4-2-5-11)12-6-3-7-13(8-12)17(18)19/h3,6-9,11,14H,2,4-5H2,1H3
InChIKeyCQEVRWSXWPAHGF-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.82
Rot. Bonds4

About 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole

3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole (PubChem CID 178119047) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole
PubChem CID178119047
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole
SMILESCc1conc1C(c1cccc([N+](=O)[O-])c1)C1CCC1
InChIInChI=1S/C15H16N2O3/c1-10-9-20-16-15(10)14(11-4-2-5-11)12-6-3-7-13(8-12)17(18)19/h3,6-9,11,14H,2,4-5H2,1H3
InChIKeyCQEVRWSXWPAHGF-UHFFFAOYSA-N
XLogP3.82
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.82
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-(1-cyclobutylethyl)-3-nitrobenzene
CID 170732279
5-[cyclobutyl-(3-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 166078767
3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane
CID 178119708
(S)-cyclobutyl-(3-nitrophenyl)methanamine
CID 131565332
(R)-cyclobutyl-(3-nitrophenyl)methanamine;hydrochloride
CID 171198021
1-cyclopentyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 55097157
(S)-cyclopentyl-(3-nitrophenyl)methanamine
CID 131494278
(R)-cyclopentyl-(3-nitrophenyl)methanamine
CID 130054477
(1S)-1-cyclohexyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 81387591
(R)-cyclopentyl-(3-nitrophenyl)methanamine;hydrochloride
CID 171198023
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
2-cyclopentyl-2-(3-nitrophenyl)acetonitrile
CID 103193927

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole?
The IUPAC name of 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole (CID 178119047) is 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole.
What is the SMILES notation for 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole?
The canonical SMILES for 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole is Cc1conc1C(c1cccc([N+](=O)[O-])c1)C1CCC1.
What is the InChIKey of 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole?
The InChIKey is CQEVRWSXWPAHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-9-20-16-15(10)14(11-4-2-5-11)12-6-3-7-13(8-12)17(18)19/h3,6-9,11,14H,2,4-5H2,1H3.
What are the key properties of 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole?
3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole has a molecular weight of 272.30 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2-oxazole is sourced from PubChem (CID 178119047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).