9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile

C20H9N3O — CID 155549898

IUPAC9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile
SMILESN#Cc1nc2c(nc1C#Cc1ccccc1)-c1ccccc1C2=O
InChIInChI=1S/C20H9N3O/c21-12-17-16(11-10-13-6-2-1-3-7-13)22-18-14-8-4-5-9-15(14)20(24)19(18)23-17/h1-9H
InChIKeyXTBCKKSJNUJCHS-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.96
Rot. Bonds

About 9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile

9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile (PubChem CID 155549898) has the molecular formula C20H9N3O and a molecular weight of 307.31 g/mol. Its IUPAC name is 9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile
PubChem CID155549898
Molecular FormulaC20H9N3O
Molecular Weight307.31 g/mol
Exact Mass307.07
IUPAC Name9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile
SMILESN#Cc1nc2c(nc1C#Cc1ccccc1)-c1ccccc1C2=O
InChIInChI=1S/C20H9N3O/c21-12-17-16(11-10-13-6-2-1-3-7-13)22-18-14-8-4-5-9-15(14)20(24)19(18)23-17/h1-9H
InChIKeyXTBCKKSJNUJCHS-UHFFFAOYSA-N
XLogP2.96
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile?
The IUPAC name of 9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile (CID 155549898) is 9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile.
What is the SMILES notation for 9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile?
The canonical SMILES for 9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile is N#Cc1nc2c(nc1C#Cc1ccccc1)-c1ccccc1C2=O.
What is the InChIKey of 9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile?
The InChIKey is XTBCKKSJNUJCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9N3O/c21-12-17-16(11-10-13-6-2-1-3-7-13)22-18-14-8-4-5-9-15(14)20(24)19(18)23-17/h1-9H.
What are the key properties of 9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile?
9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile has a molecular weight of 307.31 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-3-(2-phenylethynyl)indeno[1,2-b]pyrazine-2-carbonitrile is sourced from PubChem (CID 155549898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).