8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione

C14H8Cl2N4O3 — CID 177428539

IUPAC8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione
SMILESO=c1[nH]c2c(c(=O)[nH]1)C(c1ccc(Cl)cc1Cl)c1cn[nH]c1O2
InChIInChI=1S/C14H8Cl2N4O3/c15-5-1-2-6(8(16)3-5)9-7-4-17-20-12(7)23-13-10(9)11(21)18-14(22)19-13/h1-4,9H,(H,17,20)(H2,18,19,21,22)
InChIKeyUZYWHIVPTPOWLE-UHFFFAOYSA-N
MW351.15 g/mol
LogP2.38
Rot. Bonds1

About 8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione

8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione (PubChem CID 177428539) has the molecular formula C14H8Cl2N4O3 and a molecular weight of 351.15 g/mol. Its IUPAC name is 8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione.

Molecular Properties

Compound Name8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione
PubChem CID177428539
Molecular FormulaC14H8Cl2N4O3
Molecular Weight351.15 g/mol
Exact Mass350.00
IUPAC Name8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione
SMILESO=c1[nH]c2c(c(=O)[nH]1)C(c1ccc(Cl)cc1Cl)c1cn[nH]c1O2
InChIInChI=1S/C14H8Cl2N4O3/c15-5-1-2-6(8(16)3-5)9-7-4-17-20-12(7)23-13-10(9)11(21)18-14(22)19-13/h1-4,9H,(H,17,20)(H2,18,19,21,22)
InChIKeyUZYWHIVPTPOWLE-UHFFFAOYSA-N
XLogP2.38
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione?
The IUPAC name of 8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione (CID 177428539) is 8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione.
What is the SMILES notation for 8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione?
The canonical SMILES for 8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione is O=c1[nH]c2c(c(=O)[nH]1)C(c1ccc(Cl)cc1Cl)c1cn[nH]c1O2.
What is the InChIKey of 8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione?
The InChIKey is UZYWHIVPTPOWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4O3/c15-5-1-2-6(8(16)3-5)9-7-4-17-20-12(7)23-13-10(9)11(21)18-14(22)19-13/h1-4,9H,(H,17,20)(H2,18,19,21,22).
What are the key properties of 8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione?
8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione has a molecular weight of 351.15 g/mol, XLogP of 2.38, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dichlorophenyl)-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene-10,12-dione is sourced from PubChem (CID 177428539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).