5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C20H12N6O4 — CID 66506946

IUPAC5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCn1nc(-c2ccncc2)c2c3c(cnc21)C(=O)N(c1ccc([N+](=O)[O-])cc1)C3=O
InChIInChI=1S/C20H12N6O4/c1-24-18-16(17(23-24)11-6-8-21-9-7-11)15-14(10-22-18)19(27)25(20(15)28)12-2-4-13(5-3-12)26(29)30/h2-10H,1H3
InChIKeyIVVSQEGSKXEQST-UHFFFAOYSA-N
MW400.35 g/mol
LogP2.74
Rot. Bonds3

About 5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 66506946) has the molecular formula C20H12N6O4 and a molecular weight of 400.35 g/mol. Its IUPAC name is 5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID66506946
Molecular FormulaC20H12N6O4
Molecular Weight400.35 g/mol
Exact Mass400.09
IUPAC Name5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCn1nc(-c2ccncc2)c2c3c(cnc21)C(=O)N(c1ccc([N+](=O)[O-])cc1)C3=O
InChIInChI=1S/C20H12N6O4/c1-24-18-16(17(23-24)11-6-8-21-9-7-11)15-14(10-22-18)19(27)25(20(15)28)12-2-4-13(5-3-12)26(29)30/h2-10H,1H3
InChIKeyIVVSQEGSKXEQST-UHFFFAOYSA-N
XLogP2.74
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-methyl-11-(4-nitrophenyl)-5-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 11538564
3-(4-fluorophenyl)-5-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506882
11-(3-chloro-4-fluorophenyl)-5-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506919
11-(4-methoxyphenyl)-3,5-dimethyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 46224729
3-(4-methoxyphenyl)-5,11-dimethyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507280
3-(4-methoxyphenyl)-5-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507069
3-(4-chlorophenyl)-11-(4-nitrophenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506608
11-(2,4-dimethoxyphenyl)-5-methyl-3-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507065
1-(4-nitrophenyl)-3-pyridin-4-ylpyrazol-4-amine
CID 83205383
11-(3-chloro-4-fluorophenyl)-3,5-dimethyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508062
5-(4-chlorophenyl)-11-methyl-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507347
4-nitropyridine;hydrate
CID 132647818

Frequently Asked Questions

What is the IUPAC name of 5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 66506946) is 5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is Cn1nc(-c2ccncc2)c2c3c(cnc21)C(=O)N(c1ccc([N+](=O)[O-])cc1)C3=O.
What is the InChIKey of 5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is IVVSQEGSKXEQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N6O4/c1-24-18-16(17(23-24)11-6-8-21-9-7-11)15-14(10-22-18)19(27)25(20(15)28)12-2-4-13(5-3-12)26(29)30/h2-10H,1H3.
What are the key properties of 5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 400.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-11-(4-nitrophenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 66506946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).