17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione

C21H15N4O5+ — CID 78577815

IUPAC17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
SMILESCn1c2c(c(=O)[nH]c1=O)C(c1ccc([N+](=O)[O-])cc1)C1=C(O)c3ccccc3C1=[NH+]2
InChIInChI=1S/C21H14N4O5/c1-24-19-16(20(27)23-21(24)28)14(10-6-8-11(9-7-10)25(29)30)15-17(22-19)12-4-2-3-5-13(12)18(15)26/h2-9,14,26H,1H3,(H,23,27,28)/p+1
InChIKeyXADRDOKOWVCSDS-UHFFFAOYSA-O
MW403.37 g/mol
LogP0.61
Rot. Bonds2

About 17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione

17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione (PubChem CID 78577815) has the molecular formula C21H15N4O5+ and a molecular weight of 403.37 g/mol. Its IUPAC name is 17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione.

Molecular Properties

Compound Name17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
PubChem CID78577815
Molecular FormulaC21H15N4O5+
Molecular Weight403.37 g/mol
Exact Mass403.10
IUPAC Name17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
SMILESCn1c2c(c(=O)[nH]c1=O)C(c1ccc([N+](=O)[O-])cc1)C1=C(O)c3ccccc3C1=[NH+]2
InChIInChI=1S/C21H14N4O5/c1-24-19-16(20(27)23-21(24)28)14(10-6-8-11(9-7-10)25(29)30)15-17(22-19)12-4-2-3-5-13(12)18(15)26/h2-9,14,26H,1H3,(H,23,27,28)/p+1
InChIKeyXADRDOKOWVCSDS-UHFFFAOYSA-O
XLogP0.61
TPSA132.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
The IUPAC name of 17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione (CID 78577815) is 17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione.
What is the SMILES notation for 17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
The canonical SMILES for 17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione is Cn1c2c(c(=O)[nH]c1=O)C(c1ccc([N+](=O)[O-])cc1)C1=C(O)c3ccccc3C1=[NH+]2.
What is the InChIKey of 17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
The InChIKey is XADRDOKOWVCSDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H14N4O5/c1-24-19-16(20(27)23-21(24)28)14(10-6-8-11(9-7-10)25(29)30)15-17(22-19)12-4-2-3-5-13(12)18(15)26/h2-9,14,26H,1H3,(H,23,27,28)/p+1.
What are the key properties of 17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione has a molecular weight of 403.37 g/mol, XLogP of 0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione is sourced from PubChem (CID 78577815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).