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

C15H10N6O6 — CID 44623462

IUPAC9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone
SMILESO=c1[nH]c2c(c(=O)[nH]1)C(c1ccc([N+](=O)[O-])cc1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C15H10N6O6/c22-12-8-7(5-1-3-6(4-2-5)21(26)27)9-11(18-15(25)20-13(9)23)16-10(8)17-14(24)19-12/h1-4,7H,(H5,16,17,18,19,20,22,23,24,25)
InChIKeyPUVZBIFHPUKDRK-UHFFFAOYSA-N
MW370.28 g/mol
LogP-0.41
Rot. Bonds2

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

9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone (PubChem CID 44623462) has the molecular formula C15H10N6O6 and a molecular weight of 370.28 g/mol. Its IUPAC name is 9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone.

Molecular Properties

Compound Name9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone
PubChem CID44623462
Molecular FormulaC15H10N6O6
Molecular Weight370.28 g/mol
Exact Mass370.07
IUPAC Name9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone
SMILESO=c1[nH]c2c(c(=O)[nH]1)C(c1ccc([N+](=O)[O-])cc1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C15H10N6O6/c22-12-8-7(5-1-3-6(4-2-5)21(26)27)9-11(18-15(25)20-13(9)23)16-10(8)17-14(24)19-12/h1-4,7H,(H5,16,17,18,19,20,22,23,24,25)
InChIKeyPUVZBIFHPUKDRK-UHFFFAOYSA-N
XLogP-0.41
TPSA186.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
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'}

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Related Compounds

(18S)-18-(4-nitrophenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione
CID 7305489
methyl (5R)-7-methyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1181166
prop-2-enyl 7-methyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23771128
8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2816048
(5R)-8,8-dimethyl-5-(4-nitrophenyl)-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 7195276
4-(4-nitrophenyl)pyrrolidine-2,3,5-trione
CID 117060490
5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 21237263
8-amino-5-(4-methylphenyl)-2,4,6-trioxo-1,5,9,10-tetrahydropyrimido[4,5-b][1,8]naphthyridine-7-carbonitrile
CID 46196973
4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone
CID 11786884
2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 4111258
3-(4-nitrophenyl)-1,3-dihydroindol-2-one
CID 112758281
propan-2-yl 7-methyl-5-(3-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4017098

Frequently Asked Questions

What is the IUPAC name of 9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone?
The IUPAC name of 9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone (CID 44623462) is 9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone.
What is the SMILES notation for 9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone?
The canonical SMILES for 9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone is O=c1[nH]c2c(c(=O)[nH]1)C(c1ccc([N+](=O)[O-])cc1)c1c([nH]c(=O)[nH]c1=O)N2.
What is the InChIKey of 9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone?
The InChIKey is PUVZBIFHPUKDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O6/c22-12-8-7(5-1-3-6(4-2-5)21(26)27)9-11(18-15(25)20-13(9)23)16-10(8)17-14(24)19-12/h1-4,7H,(H5,16,17,18,19,20,22,23,24,25).
What are the key properties of 9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone?
9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone has a molecular weight of 370.28 g/mol, XLogP of -0.41, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone is sourced from PubChem (CID 44623462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).