8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile

C17H7NO3 — CID 15778417

IUPAC8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile
SMILESN#Cc1c2c3c(cccc3oc1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C17H7NO3/c18-8-12-14-9-4-1-2-5-10(9)16(19)11-6-3-7-13(15(11)14)21-17(12)20/h1-7H
InChIKeyCNYQHKWILIPAOJ-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.88
Rot. Bonds

About 8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile

8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile (PubChem CID 15778417) has the molecular formula C17H7NO3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile.

Molecular Properties

Compound Name8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile
PubChem CID15778417
Molecular FormulaC17H7NO3
Molecular Weight273.25 g/mol
Exact Mass273.04
IUPAC Name8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile
SMILESN#Cc1c2c3c(cccc3oc1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C17H7NO3/c18-8-12-14-9-4-1-2-5-10(9)16(19)11-6-3-7-13(15(11)14)21-17(12)20/h1-7H
InChIKeyCNYQHKWILIPAOJ-UHFFFAOYSA-N
XLogP2.88
TPSA71.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile?
The IUPAC name of 8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile (CID 15778417) is 8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile.
What is the SMILES notation for 8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile?
The canonical SMILES for 8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile is N#Cc1c2c3c(cccc3oc1=O)C(=O)c1ccccc1-2.
What is the InChIKey of 8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile?
The InChIKey is CNYQHKWILIPAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7NO3/c18-8-12-14-9-4-1-2-5-10(9)16(19)11-6-3-7-13(15(11)14)21-17(12)20/h1-7H.
What are the key properties of 8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile?
8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile has a molecular weight of 273.25 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,15-dioxo-14-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carbonitrile is sourced from PubChem (CID 15778417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).