4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one

C20H14N6O3 — CID 25149175

IUPAC4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one
SMILESNc1ncnc2c1N=C1c3ccccc3C(=O)C1C(c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C20H14N6O3/c21-19-17-20(23-9-22-19)25-15(10-5-7-11(8-6-10)26(28)29)14-16(24-17)12-3-1-2-4-13(12)18(14)27/h1-9,14-15H,(H3,21,22,23,25)
InChIKeyXLTPZFGWSCKHKG-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.07
Rot. Bonds2

About 4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one

4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one (PubChem CID 25149175) has the molecular formula C20H14N6O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one.

Molecular Properties

Compound Name4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one
PubChem CID25149175
Molecular FormulaC20H14N6O3
Molecular Weight386.37 g/mol
Exact Mass386.11
IUPAC Name4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one
SMILESNc1ncnc2c1N=C1c3ccccc3C(=O)C1C(c1ccc([N+](=O)[O-])cc1)N2
InChIInChI=1S/C20H14N6O3/c21-19-17-20(23-9-22-19)25-15(10-5-7-11(8-6-10)26(28)29)14-16(24-17)12-3-1-2-4-13(12)18(14)27/h1-9,14-15H,(H3,21,22,23,25)
InChIKeyXLTPZFGWSCKHKG-UHFFFAOYSA-N
XLogP3.07
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.07
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 4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one?
The IUPAC name of 4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one (CID 25149175) is 4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one.
What is the SMILES notation for 4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one?
The canonical SMILES for 4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one is Nc1ncnc2c1N=C1c3ccccc3C(=O)C1C(c1ccc([N+](=O)[O-])cc1)N2.
What is the InChIKey of 4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one?
The InChIKey is XLTPZFGWSCKHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O3/c21-19-17-20(23-9-22-19)25-15(10-5-7-11(8-6-10)26(28)29)14-16(24-17)12-3-1-2-4-13(12)18(14)27/h1-9,14-15H,(H3,21,22,23,25).
What are the key properties of 4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one?
4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one has a molecular weight of 386.37 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-10-(4-nitrophenyl)-2,5,7,9-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1,3,5,7,13,15,17-heptaen-12-one is sourced from PubChem (CID 25149175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).