5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol

C13H14N4O3 — CID 5134021

IUPAC5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol
SMILESO=[N+]([O-])c1ccc(N2N=NC3C4CCC(C4O)C32)cc1
InChIInChI=1S/C13H14N4O3/c18-13-9-5-6-10(13)12-11(9)14-15-16(12)7-1-3-8(4-2-7)17(19)20/h1-4,9-13,18H,5-6H2
InChIKeyVOSJGMSTQWUUOC-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.92
Rot. Bonds2

About 5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol

5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol (PubChem CID 5134021) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol.

Molecular Properties

Compound Name5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol
PubChem CID5134021
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol
SMILESO=[N+]([O-])c1ccc(N2N=NC3C4CCC(C4O)C32)cc1
InChIInChI=1S/C13H14N4O3/c18-13-9-5-6-10(13)12-11(9)14-15-16(12)7-1-3-8(4-2-7)17(19)20/h1-4,9-13,18H,5-6H2
InChIKeyVOSJGMSTQWUUOC-UHFFFAOYSA-N
XLogP1.92
TPSA91.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

dimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate
CID 100930760
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334
1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole
CID 12582044
1-(4-nitrophenyl)-2,3-dihydropyrrole
CID 67551933
(5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole
CID 92982302
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,2-b]pyrrole;4-(4-nitrophenyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole
CID 69377874
(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
(3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7065439
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol?
The IUPAC name of 5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol (CID 5134021) is 5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol.
What is the SMILES notation for 5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol?
The canonical SMILES for 5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol is O=[N+]([O-])c1ccc(N2N=NC3C4CCC(C4O)C32)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol?
The InChIKey is VOSJGMSTQWUUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-13-9-5-6-10(13)12-11(9)14-15-16(12)7-1-3-8(4-2-7)17(19)20/h1-4,9-13,18H,5-6H2.
What are the key properties of 5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol?
5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol has a molecular weight of 274.28 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol is sourced from PubChem (CID 5134021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).