9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione

C15H8N6O5 — CID 135484748

IUPAC9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione
SMILESO=c1[nH]c(=O)c2c(-c3cccc([N+](=O)[O-])c3)c3c(=O)[nH]cnc3nc2[nH]1
InChIInChI=1S/C15H8N6O5/c22-13-9-8(6-2-1-3-7(4-6)21(25)26)10-12(18-11(9)16-5-17-13)19-15(24)20-14(10)23/h1-5H,(H3,16,17,18,19,20,22,23,24)
InChIKeyUACCIWIWLLJHIG-UHFFFAOYSA-N
MW352.27 g/mol
LogP0.42
Rot. Bonds2

About 9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione

9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione (PubChem CID 135484748) has the molecular formula C15H8N6O5 and a molecular weight of 352.27 g/mol. Its IUPAC name is 9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione.

Molecular Properties

Compound Name9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione
PubChem CID135484748
Molecular FormulaC15H8N6O5
Molecular Weight352.27 g/mol
Exact Mass352.06
IUPAC Name9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione
SMILESO=c1[nH]c(=O)c2c(-c3cccc([N+](=O)[O-])c3)c3c(=O)[nH]cnc3nc2[nH]1
InChIInChI=1S/C15H8N6O5/c22-13-9-8(6-2-1-3-7(4-6)21(25)26)10-12(18-11(9)16-5-17-13)19-15(24)20-14(10)23/h1-5H,(H3,16,17,18,19,20,22,23,24)
InChIKeyUACCIWIWLLJHIG-UHFFFAOYSA-N
XLogP0.42
TPSA167.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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3-Benzyl-1-methyl-6-(3-nitrophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 44371496
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2-(4-nitrophenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 12903739
10,16-Bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone
CID 71680776
10,16-Bis(3-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone
CID 71680940
10,16-Bis(4-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone
CID 71680941

Frequently Asked Questions

What is the IUPAC name of 9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione?
The IUPAC name of 9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione (CID 135484748) is 9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione.
What is the SMILES notation for 9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione?
The canonical SMILES for 9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione is O=c1[nH]c(=O)c2c(-c3cccc([N+](=O)[O-])c3)c3c(=O)[nH]cnc3nc2[nH]1.
What is the InChIKey of 9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione?
The InChIKey is UACCIWIWLLJHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N6O5/c22-13-9-8(6-2-1-3-7(4-6)21(25)26)10-12(18-11(9)16-5-17-13)19-15(24)20-14(10)23/h1-5H,(H3,16,17,18,19,20,22,23,24).
What are the key properties of 9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione?
9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione has a molecular weight of 352.27 g/mol, XLogP of 0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione is sourced from PubChem (CID 135484748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).