4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene

C14H15N7O2 — CID 3851972

IUPAC4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene
SMILESCC1=NNC2(C)Nc3ncnn3C(c3ccc([N+](=O)[O-])cc3)C12
InChIInChI=1S/C14H15N7O2/c1-8-11-12(9-3-5-10(6-4-9)21(22)23)20-13(15-7-16-20)17-14(11,2)19-18-8/h3-7,11-12,19H,1-2H3,(H,15,16,17)
InChIKeyKNJBPUYAXUVFLK-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.51
Rot. Bonds2

About 4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene

4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene (PubChem CID 3851972) has the molecular formula C14H15N7O2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene.

Molecular Properties

Compound Name4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene
PubChem CID3851972
Molecular FormulaC14H15N7O2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene
SMILESCC1=NNC2(C)Nc3ncnn3C(c3ccc([N+](=O)[O-])cc3)C12
InChIInChI=1S/C14H15N7O2/c1-8-11-12(9-3-5-10(6-4-9)21(22)23)20-13(15-7-16-20)17-14(11,2)19-18-8/h3-7,11-12,19H,1-2H3,(H,15,16,17)
InChIKeyKNJBPUYAXUVFLK-UHFFFAOYSA-N
XLogP1.51
TPSA110.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(7R)-7-(4-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137045183
(3R,7S)-4,7-dimethyl-2-phenyl-6-oxa-1,5,8,10,12-pentazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene
CID 135837189
1-[7-(4-bromophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135798656
1-[(5S,6S,7S)-7-(4-fluorophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 136754630
1-[(5R,6R,7R)-7-(4-fluorophenyl)-5-hydroxy-5-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 137027634
5-(4-methoxyphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4298585
(7S)-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135618900
prop-2-enyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690553
ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136878368
10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
CID 135832485
7-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 162537935
[(5S,7R)-5-methyl-7-(3-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]hydrazine
CID 135911863

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene?
The IUPAC name of 4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene (CID 3851972) is 4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene.
What is the SMILES notation for 4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene?
The canonical SMILES for 4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene is CC1=NNC2(C)Nc3ncnn3C(c3ccc([N+](=O)[O-])cc3)C12.
What is the InChIKey of 4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene?
The InChIKey is KNJBPUYAXUVFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O2/c1-8-11-12(9-3-5-10(6-4-9)21(22)23)20-13(15-7-16-20)17-14(11,2)19-18-8/h3-7,11-12,19H,1-2H3,(H,15,16,17).
What are the key properties of 4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene?
4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene has a molecular weight of 313.32 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene is sourced from PubChem (CID 3851972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).