1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile

C19H15N3O3 — CID 110875306

IUPAC1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile
SMILESN#CC12C(=O)NC(=O)C1(C#N)C(c1ccccc1)OC1=C2CCCC1
InChIInChI=1S/C19H15N3O3/c20-10-18-13-8-4-5-9-14(13)25-15(12-6-2-1-3-7-12)19(18,11-21)17(24)22-16(18)23/h1-3,6-7,15H,4-5,8-9H2,(H,22,23,24)
InChIKeyIYSNUIRHZVZNJJ-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.26
Rot. Bonds1

About 1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile

1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile (PubChem CID 110875306) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile.

Molecular Properties

Compound Name1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile
PubChem CID110875306
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile
SMILESN#CC12C(=O)NC(=O)C1(C#N)C(c1ccccc1)OC1=C2CCCC1
InChIInChI=1S/C19H15N3O3/c20-10-18-13-8-4-5-9-14(13)25-15(12-6-2-1-3-7-12)19(18,11-21)17(24)22-16(18)23/h1-3,6-7,15H,4-5,8-9H2,(H,22,23,24)
InChIKeyIYSNUIRHZVZNJJ-UHFFFAOYSA-N
XLogP2.26
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
The IUPAC name of 1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile (CID 110875306) is 1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile.
What is the SMILES notation for 1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
The canonical SMILES for 1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile is N#CC12C(=O)NC(=O)C1(C#N)C(c1ccccc1)OC1=C2CCCC1.
What is the InChIKey of 1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
The InChIKey is IYSNUIRHZVZNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c20-10-18-13-8-4-5-9-14(13)25-15(12-6-2-1-3-7-12)19(18,11-21)17(24)22-16(18)23/h1-3,6-7,15H,4-5,8-9H2,(H,22,23,24).
What are the key properties of 1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile?
1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile has a molecular weight of 333.35 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-4-phenyl-6,7,8,9-tetrahydro-4H-chromeno[3,4-c]pyrrole-3a,9b-dicarbonitrile is sourced from PubChem (CID 110875306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).