9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile

C20H16N4O — CID 166794747

IUPAC9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile
SMILESCC12C=C(C#N)C(=O)CC1CCc1c2nc(C#N)n1-c1ccccc1
InChIInChI=1S/C20H16N4O/c1-20-10-13(11-21)17(25)9-14(20)7-8-16-19(20)23-18(12-22)24(16)15-5-3-2-4-6-15/h2-6,10,14H,7-9H2,1H3
InChIKeyKECABIOWHWPDLV-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.99
Rot. Bonds1

About 9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile

9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile (PubChem CID 166794747) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile.

Molecular Properties

Compound Name9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile
PubChem CID166794747
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile
SMILESCC12C=C(C#N)C(=O)CC1CCc1c2nc(C#N)n1-c1ccccc1
InChIInChI=1S/C20H16N4O/c1-20-10-13(11-21)17(25)9-14(20)7-8-16-19(20)23-18(12-22)24(16)15-5-3-2-4-6-15/h2-6,10,14H,7-9H2,1H3
InChIKeyKECABIOWHWPDLV-UHFFFAOYSA-N
XLogP2.99
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile?
The IUPAC name of 9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile (CID 166794747) is 9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile.
What is the SMILES notation for 9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile?
The canonical SMILES for 9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile is CC12C=C(C#N)C(=O)CC1CCc1c2nc(C#N)n1-c1ccccc1.
What is the InChIKey of 9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile?
The InChIKey is KECABIOWHWPDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c1-20-10-13(11-21)17(25)9-14(20)7-8-16-19(20)23-18(12-22)24(16)15-5-3-2-4-6-15/h2-6,10,14H,7-9H2,1H3.
What are the key properties of 9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile?
9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile has a molecular weight of 328.38 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile is sourced from PubChem (CID 166794747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).