1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile

C18H7N3O — CID 71724701

IUPAC1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile
SMILESN#CC1=C(C#N)c2cccc3cc4cccnc4c(c23)C1=O
InChIInChI=1S/C18H7N3O/c19-8-13-12-5-1-3-10-7-11-4-2-6-21-17(11)16(15(10)12)18(22)14(13)9-20/h1-7H
InChIKeyXBAPQWIXSVSLOK-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.39
Rot. Bonds

About 1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile

1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile (PubChem CID 71724701) has the molecular formula C18H7N3O and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile.

Molecular Properties

Compound Name1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile
PubChem CID71724701
Molecular FormulaC18H7N3O
Molecular Weight281.27 g/mol
Exact Mass281.06
IUPAC Name1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile
SMILESN#CC1=C(C#N)c2cccc3cc4cccnc4c(c23)C1=O
InChIInChI=1S/C18H7N3O/c19-8-13-12-5-1-3-10-7-11-4-2-6-21-17(11)16(15(10)12)18(22)14(13)9-20/h1-7H
InChIKeyXBAPQWIXSVSLOK-UHFFFAOYSA-N
XLogP3.39
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-oxobenzo[j]phenalene-1,2-dicarbonitrile
CID 71724669
3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene
CID 27931
3-oxo-2-pyridin-3-ylphenalene-1-carbonitrile
CID 71724665
3-quinolin-8-ylbenzonitrile
CID 4189045
3-oxoindene-1,2-dicarbonitrile
CID 154003103
1,2-dibromophenaleno[2,3-b]pyridin-7-one
CID 151541746
quinoline-8-carbonitrile;trihydrochloride
CID 141468212
6-methyl-4-quinolin-8-yl-1H-pyrimidin-2-one
CID 106519681
2-(6-bromoquinolin-8-yl)acetonitrile
CID 54593004
8-sulfanylquinoline-6-carbonitrile
CID 119085830
3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile
CID 118397742
6-chloro-7H-naphtho[3,2-h]quinolin-12-one
CID 123639449

Frequently Asked Questions

What is the IUPAC name of 1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile?
The IUPAC name of 1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile (CID 71724701) is 1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile.
What is the SMILES notation for 1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile?
The canonical SMILES for 1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile is N#CC1=C(C#N)c2cccc3cc4cccnc4c(c23)C1=O.
What is the InChIKey of 1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile?
The InChIKey is XBAPQWIXSVSLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7N3O/c19-8-13-12-5-1-3-10-7-11-4-2-6-21-17(11)16(15(10)12)18(22)14(13)9-20/h1-7H.
What are the key properties of 1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile?
1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile has a molecular weight of 281.27 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxophenaleno[4,5-b]pyridine-2,3-dicarbonitrile is sourced from PubChem (CID 71724701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).