2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole

C18H17N3O3 — CID 33089272

IUPAC2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccccc1N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C18H17N3O3/c22-21(23)16-7-3-2-6-15(16)20-11-9-13(10-12-20)18-19-14-5-1-4-8-17(14)24-18/h1-8,13H,9-12H2
InChIKeyGBKFWYULAPLHBP-UHFFFAOYSA-N
MW323.35 g/mol
LogP4.12
Rot. Bonds3

About 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole

2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole (PubChem CID 33089272) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole
PubChem CID33089272
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccccc1N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C18H17N3O3/c22-21(23)16-7-3-2-6-15(16)20-11-9-13(10-12-20)18-19-14-5-1-4-8-17(14)24-18/h1-8,13H,9-12H2
InChIKeyGBKFWYULAPLHBP-UHFFFAOYSA-N
XLogP4.12
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.12
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-[(2R)-1-(2-nitrophenyl)piperidin-2-yl]-1,3-benzoxazole
CID 97084440
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
CID 7922983
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 17011771
4-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)piperidine
CID 133279989
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 30492994
4-(1H-imidazol-5-yl)-1-(2-nitrophenyl)piperidine
CID 71098478
3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3,5-dichlorophenyl)pyrrole-2,5-diol
CID 91896614
6-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]pyridine-3-sulfonamide
CID 17421706
4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide
CID 1430254
4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline
CID 20983588
1-(2-nitrophenyl)-N-quinolin-2-ylpiperidine-4-carboxamide
CID 55367657
N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide
CID 25495650

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole (CID 33089272) is 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole is O=[N+]([O-])c1ccccc1N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole?
The InChIKey is GBKFWYULAPLHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-21(23)16-7-3-2-6-15(16)20-11-9-13(10-12-20)18-19-14-5-1-4-8-17(14)24-18/h1-8,13H,9-12H2.
What are the key properties of 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole?
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole has a molecular weight of 323.35 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 33089272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).