2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile

C21H17N3O2 — CID 44579806

IUPAC2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(C3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2c1
InChIInChI=1S/C21H17N3O2/c22-12-13-5-6-17-18(11-13)24-19(23-17)14-7-9-21(10-8-14)16-4-2-1-3-15(16)20(25)26-21/h1-6,11,14H,7-10H2,(H,23,24)
InChIKeyKSXPPFUDWFPGRM-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.16
Rot. Bonds1

About 2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile

2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile (PubChem CID 44579806) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile
PubChem CID44579806
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(C3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2c1
InChIInChI=1S/C21H17N3O2/c22-12-13-5-6-17-18(11-13)24-19(23-17)14-7-9-21(10-8-14)16-4-2-1-3-15(16)20(25)26-21/h1-6,11,14H,7-10H2,(H,23,24)
InChIKeyKSXPPFUDWFPGRM-UHFFFAOYSA-N
XLogP4.16
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile (CID 44579806) is 2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile is N#Cc1ccc2nc(C3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2c1.
What is the InChIKey of 2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile?
The InChIKey is KSXPPFUDWFPGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c22-12-13-5-6-17-18(11-13)24-19(23-17)14-7-9-21(10-8-14)16-4-2-1-3-15(16)20(25)26-21/h1-6,11,14H,7-10H2,(H,23,24).
What are the key properties of 2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile?
2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile has a molecular weight of 343.39 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxospiro[2-benzofuran-1,4'-cyclohexane]-1'-yl)-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 44579806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).