9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione

C15H9ClN4O3 — CID 2868512

IUPAC9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
SMILESO=c1[nH]cnc2c1C(c1ccc(Cl)cc1)c1c(nc[nH]c1=O)O2
InChIInChI=1S/C15H9ClN4O3/c16-8-3-1-7(2-4-8)9-10-12(21)17-5-19-14(10)23-15-11(9)13(22)18-6-20-15/h1-6,9H,(H,17,19,21)(H,18,20,22)
InChIKeyUZDHGVRQECLHEU-UHFFFAOYSA-N
MW328.72 g/mol
LogP1.79
Rot. Bonds1

About 9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione

9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione (PubChem CID 2868512) has the molecular formula C15H9ClN4O3 and a molecular weight of 328.72 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione.

Molecular Properties

Compound Name9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
PubChem CID2868512
Molecular FormulaC15H9ClN4O3
Molecular Weight328.72 g/mol
Exact Mass328.04
IUPAC Name9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
SMILESO=c1[nH]cnc2c1C(c1ccc(Cl)cc1)c1c(nc[nH]c1=O)O2
InChIInChI=1S/C15H9ClN4O3/c16-8-3-1-7(2-4-8)9-10-12(21)17-5-19-14(10)23-15-11(9)13(22)18-6-20-15/h1-6,9H,(H,17,19,21)(H,18,20,22)
InChIKeyUZDHGVRQECLHEU-UHFFFAOYSA-N
XLogP1.79
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.72
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
The IUPAC name of 9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione (CID 2868512) is 9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione.
What is the SMILES notation for 9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
The canonical SMILES for 9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione is O=c1[nH]cnc2c1C(c1ccc(Cl)cc1)c1c(nc[nH]c1=O)O2.
What is the InChIKey of 9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
The InChIKey is UZDHGVRQECLHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O3/c16-8-3-1-7(2-4-8)9-10-12(21)17-5-19-14(10)23-15-11(9)13(22)18-6-20-15/h1-6,9H,(H,17,19,21)(H,18,20,22).
What are the key properties of 9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione has a molecular weight of 328.72 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione is sourced from PubChem (CID 2868512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).