4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol

C12H14N4O4 — CID 80702708

IUPAC4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol
SMILESCC1(O)CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C12H14N4O4/c1-12(17)4-6-15(7-5-12)8-2-3-9(16(18)19)11-10(8)13-20-14-11/h2-3,17H,4-7H2,1H3
InChIKeyJQLQMPIEBDHVEU-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.48
Rot. Bonds2

About 4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol

4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol (PubChem CID 80702708) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol.

Molecular Properties

Compound Name4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol
PubChem CID80702708
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol
SMILESCC1(O)CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C12H14N4O4/c1-12(17)4-6-15(7-5-12)8-2-3-9(16(18)19)11-10(8)13-20-14-11/h2-3,17H,4-7H2,1H3
InChIKeyJQLQMPIEBDHVEU-UHFFFAOYSA-N
XLogP1.48
TPSA105.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol
CID 106673485
4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde
CID 21117406
3-methyl-1-(8-nitroquinolin-5-yl)pyrrolidin-3-ol
CID 103357735
2-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]ethylhydrazine
CID 118930996
7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole
CID 178177928
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole
CID 60916144
1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
CID 80702841
3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine
CID 81451632
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
1-(6-methoxy-3-nitro-2-pyridinyl)-4-methylpiperidin-4-ol
CID 80703735
1-(3-iodo-4-nitrophenyl)-4-methylpiperidin-4-ol
CID 103761636
1-(2,3-difluoro-6-nitrophenyl)-4-methylpiperidin-4-ol
CID 81116432

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol?
The IUPAC name of 4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol (CID 80702708) is 4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol.
What is the SMILES notation for 4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol?
The canonical SMILES for 4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol is CC1(O)CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1.
What is the InChIKey of 4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol?
The InChIKey is JQLQMPIEBDHVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-12(17)4-6-15(7-5-12)8-2-3-9(16(18)19)11-10(8)13-20-14-11/h2-3,17H,4-7H2,1H3.
What are the key properties of 4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol?
4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol has a molecular weight of 278.27 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol is sourced from PubChem (CID 80702708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).