10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one

C18H11N5O3 — CID 135832485

IUPAC10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
SMILESO=C1C2=C(Nc3ncnn3C2c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C18H11N5O3/c24-17-13-4-2-1-3-12(13)15-14(17)16(22-18(21-15)19-9-20-22)10-5-7-11(8-6-10)23(25)26/h1-9,16H,(H,19,20,21)
InChIKeySEDXTQRCZIUBFO-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.81
Rot. Bonds2

About 10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one

10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one (PubChem CID 135832485) has the molecular formula C18H11N5O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one.

Molecular Properties

Compound Name10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
PubChem CID135832485
Molecular FormulaC18H11N5O3
Molecular Weight345.32 g/mol
Exact Mass345.09
IUPAC Name10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
SMILESO=C1C2=C(Nc3ncnn3C2c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C18H11N5O3/c24-17-13-4-2-1-3-12(13)15-14(17)16(22-18(21-15)19-9-20-22)10-5-7-11(8-6-10)23(25)26/h1-9,16H,(H,19,20,21)
InChIKeySEDXTQRCZIUBFO-UHFFFAOYSA-N
XLogP2.81
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
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'}

Analyze 10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one with MolForge

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Related Compounds

(10S)-10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one
CID 135577631
(7R)-7-(4-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137045183
6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135762319
(7S)-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135618900
(9S,11S)-11-(4-methylphenyl)-9-(3-nitrophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667598
ethyl (7R)-7-(4-bromophenyl)-5-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136878368
prop-2-enyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690553
(11R)-11-(4-chlorophenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 800663
9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5060101
9-(4-phenylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646002
[3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate
CID 3282655
6-methylsulfonyl-5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136675382

Frequently Asked Questions

What is the IUPAC name of 10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one?
The IUPAC name of 10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one (CID 135832485) is 10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one.
What is the SMILES notation for 10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one?
The canonical SMILES for 10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one is O=C1C2=C(Nc3ncnn3C2c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one?
The InChIKey is SEDXTQRCZIUBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O3/c24-17-13-4-2-1-3-12(13)15-14(17)16(22-18(21-15)19-9-20-22)10-5-7-11(8-6-10)23(25)26/h1-9,16H,(H,19,20,21).
What are the key properties of 10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one?
10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one has a molecular weight of 345.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-nitrophenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,14-hexaen-8-one is sourced from PubChem (CID 135832485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).