5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione

C20H18N6O4 — CID 51033362

IUPAC5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3[nH]ncn3c(=O)c1C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N6O4/c1-20(2)7-12-15(13(27)8-20)14(10-3-5-11(6-4-10)26(29)30)16-17(22-12)23-19-24-21-9-25(19)18(16)28/h3-6,9,14,22H,7-8H2,1-2H3,(H,23,24)
InChIKeyIRRSXRBTGWXCBB-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.53
Rot. Bonds2

About 5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione

5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione (PubChem CID 51033362) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is 5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione.

Molecular Properties

Compound Name5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
PubChem CID51033362
Molecular FormulaC20H18N6O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Name5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3[nH]ncn3c(=O)c1C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N6O4/c1-20(2)7-12-15(13(27)8-20)14(10-3-5-11(6-4-10)26(29)30)16-17(22-12)23-19-24-21-9-25(19)18(16)28/h3-6,9,14,22H,7-8H2,1-2H3,(H,23,24)
InChIKeyIRRSXRBTGWXCBB-UHFFFAOYSA-N
XLogP2.53
TPSA135.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.53
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'}

Analyze 5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione?
The IUPAC name of 5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione (CID 51033362) is 5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione.
What is the SMILES notation for 5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione?
The canonical SMILES for 5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione is CC1(C)CC(=O)C2=C(C1)Nc1nc3[nH]ncn3c(=O)c1C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione?
The InChIKey is IRRSXRBTGWXCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4/c1-20(2)7-12-15(13(27)8-20)14(10-3-5-11(6-4-10)26(29)30)16-17(22-12)23-19-24-21-9-25(19)18(16)28/h3-6,9,14,22H,7-8H2,1-2H3,(H,23,24).
What are the key properties of 5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione?
5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione has a molecular weight of 406.40 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-9-(4-nitrophenyl)-2,12,14,15,17-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3(8),13,16-tetraene-7,11-dione is sourced from PubChem (CID 51033362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).