16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile

C19H12N2O2 — CID 44563974

IUPAC16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile
SMILESN#CC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12
InChIInChI=1S/C19H12N2O2/c20-9-19-12-7-3-1-5-10(12)14(11-6-2-4-8-13(11)19)15-16(19)18(23)21-17(15)22/h1-8,14-16H,(H,21,22,23)
InChIKeyYRRCMEODHNPXDE-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.84
Rot. Bonds

About 16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile

16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile (PubChem CID 44563974) has the molecular formula C19H12N2O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile.

Molecular Properties

Compound Name16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile
PubChem CID44563974
Molecular FormulaC19H12N2O2
Molecular Weight300.32 g/mol
Exact Mass300.09
IUPAC Name16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile
SMILESN#CC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12
InChIInChI=1S/C19H12N2O2/c20-9-19-12-7-3-1-5-10(12)14(11-6-2-4-8-13(11)19)15-16(19)18(23)21-17(15)22/h1-8,14-16H,(H,21,22,23)
InChIKeyYRRCMEODHNPXDE-UHFFFAOYSA-N
XLogP1.84
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile?
The IUPAC name of 16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile (CID 44563974) is 16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile.
What is the SMILES notation for 16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile?
The canonical SMILES for 16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile is N#CC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12.
What is the InChIKey of 16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile?
The InChIKey is YRRCMEODHNPXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O2/c20-9-19-12-7-3-1-5-10(12)14(11-6-2-4-8-13(11)19)15-16(19)18(23)21-17(15)22/h1-8,14-16H,(H,21,22,23).
What are the key properties of 16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile?
16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile has a molecular weight of 300.32 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbonitrile is sourced from PubChem (CID 44563974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).