3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene

C14H14N4O2 — CID 110539798

IUPAC3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
SMILESO=[N+]([O-])c1ccccc1-c1n[nH]c2c1N1CCC2CC1
InChIInChI=1S/C14H14N4O2/c19-18(20)11-4-2-1-3-10(11)13-14-12(15-16-13)9-5-7-17(14)8-6-9/h1-4,9H,5-8H2,(H,15,16)
InChIKeyQPIFUQMCYCXSDJ-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.68
Rot. Bonds2

About 3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene

3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene (PubChem CID 110539798) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene.

Molecular Properties

Compound Name3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
PubChem CID110539798
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
SMILESO=[N+]([O-])c1ccccc1-c1n[nH]c2c1N1CCC2CC1
InChIInChI=1S/C14H14N4O2/c19-18(20)11-4-2-1-3-10(11)13-14-12(15-16-13)9-5-7-17(14)8-6-9/h1-4,9H,5-8H2,(H,15,16)
InChIKeyQPIFUQMCYCXSDJ-UHFFFAOYSA-N
XLogP2.68
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
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

3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110536229
(3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797942
4-(1H-imidazol-5-yl)-1-(2-nitrophenyl)piperidine
CID 71098478
2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
CID 3702104
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
CID 7922983
(6S)-6-(3-methoxy-5-methylphenyl)-3-(2-nitrophenyl)-4,5,6,7-tetrahydro-1H-indazole
CID 165005021
4-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)piperidine
CID 133279989
3,6-bis(2-nitrophenyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 134109320
N-hydroxy-3-nitro-2-(4-pyrimidin-2-ylpiperidin-1-yl)benzamide
CID 11279347
4-benzyl-1-(2-nitrophenyl)piperidine
CID 7923050
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole
CID 33089272
3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole
CID 21271858

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The IUPAC name of 3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene (CID 110539798) is 3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene.
What is the SMILES notation for 3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The canonical SMILES for 3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene is O=[N+]([O-])c1ccccc1-c1n[nH]c2c1N1CCC2CC1.
What is the InChIKey of 3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The InChIKey is QPIFUQMCYCXSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c19-18(20)11-4-2-1-3-10(11)13-14-12(15-16-13)9-5-7-17(14)8-6-9/h1-4,9H,5-8H2,(H,15,16).
What are the key properties of 3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene has a molecular weight of 270.29 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene is sourced from PubChem (CID 110539798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).