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

C15H8ClN5O3 — CID 135484749

IUPAC9-(4-chlorophenyl)-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(-c3ccc(Cl)cc3)c3c(=O)[nH]cnc3nc2[nH]1
InChIInChI=1S/C15H8ClN5O3/c16-7-3-1-6(2-4-7)8-9-11(17-5-18-13(9)22)19-12-10(8)14(23)21-15(24)20-12/h1-5H,(H3,17,18,19,20,21,22,23,24)
InChIKeyMJLPVGCZDACEEZ-UHFFFAOYSA-N
MW341.71 g/mol
LogP1.17
Rot. Bonds1

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

9-(4-chlorophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione (PubChem CID 135484749) has the molecular formula C15H8ClN5O3 and a molecular weight of 341.71 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-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-(4-chlorophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione
PubChem CID135484749
Molecular FormulaC15H8ClN5O3
Molecular Weight341.71 g/mol
Exact Mass341.03
IUPAC Name9-(4-chlorophenyl)-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(-c3ccc(Cl)cc3)c3c(=O)[nH]cnc3nc2[nH]1
InChIInChI=1S/C15H8ClN5O3/c16-7-3-1-6(2-4-7)8-9-11(17-5-18-13(9)22)19-12-10(8)14(23)21-15(24)20-12/h1-5H,(H3,17,18,19,20,21,22,23,24)
InChIKeyMJLPVGCZDACEEZ-UHFFFAOYSA-N
XLogP1.17
TPSA124.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.71
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-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-(4-chlorophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione (CID 135484749) is 9-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(-c3ccc(Cl)cc3)c3c(=O)[nH]cnc3nc2[nH]1.
What is the InChIKey of 9-(4-chlorophenyl)-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 MJLPVGCZDACEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN5O3/c16-7-3-1-6(2-4-7)8-9-11(17-5-18-13(9)22)19-12-10(8)14(23)21-15(24)20-12/h1-5H,(H3,17,18,19,20,21,22,23,24).
What are the key properties of 9-(4-chlorophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8,13-tetraene-5,7,11-trione?
9-(4-chlorophenyl)-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 341.71 g/mol, XLogP of 1.17, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-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 135484749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).