4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid

C17H15ClN4O4 — CID 130301797

IUPAC4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid
SMILESO=C(O)N1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1
InChIInChI=1S/C17H15ClN4O4/c18-10-4-1-2-5-12(10)22-16(24)15-11(19-22)8-14(23)21-7-3-6-20(17(25)26)9-13(15)21/h1-2,4-5,8,19H,3,6-7,9H2,(H,25,26)
InChIKeyRQSGGQAIJSRBED-UHFFFAOYSA-N
MW374.78 g/mol
LogP2.02
Rot. Bonds1

About 4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid

4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid (PubChem CID 130301797) has the molecular formula C17H15ClN4O4 and a molecular weight of 374.78 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid
PubChem CID130301797
Molecular FormulaC17H15ClN4O4
Molecular Weight374.78 g/mol
Exact Mass374.08
IUPAC Name4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid
SMILESO=C(O)N1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1
InChIInChI=1S/C17H15ClN4O4/c18-10-4-1-2-5-12(10)22-16(24)15-11(19-22)8-14(23)21-7-3-6-20(17(25)26)9-13(15)21/h1-2,4-5,8,19H,3,6-7,9H2,(H,25,26)
InChIKeyRQSGGQAIJSRBED-UHFFFAOYSA-N
XLogP2.02
TPSA100.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid?
The IUPAC name of 4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid (CID 130301797) is 4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid?
The canonical SMILES for 4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid is O=C(O)N1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1.
What is the InChIKey of 4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid?
The InChIKey is RQSGGQAIJSRBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4/c18-10-4-1-2-5-12(10)22-16(24)15-11(19-22)8-14(23)21-7-3-6-20(17(25)26)9-13(15)21/h1-2,4-5,8,19H,3,6-7,9H2,(H,25,26).
What are the key properties of 4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid?
4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid has a molecular weight of 374.78 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3,8-dioxo-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-13-carboxylic acid is sourced from PubChem (CID 130301797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).