2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile

C25H20N4O2 — CID 58424375

IUPAC2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile
SMILESCN1C(=O)C2(CC(c3ccccc3)Oc3ccc(-c4ccccc4C#N)cc32)N=C1N
InChIInChI=1S/C25H20N4O2/c1-29-23(30)25(28-24(29)27)14-22(16-7-3-2-4-8-16)31-21-12-11-17(13-20(21)25)19-10-6-5-9-18(19)15-26/h2-13,22H,14H2,1H3,(H2,27,28)
InChIKeyJHFYHFHNSWHRCG-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.73
Rot. Bonds2

About 2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile

2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile (PubChem CID 58424375) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile.

Molecular Properties

Compound Name2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile
PubChem CID58424375
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile
SMILESCN1C(=O)C2(CC(c3ccccc3)Oc3ccc(-c4ccccc4C#N)cc32)N=C1N
InChIInChI=1S/C25H20N4O2/c1-29-23(30)25(28-24(29)27)14-22(16-7-3-2-4-8-16)31-21-12-11-17(13-20(21)25)19-10-6-5-9-18(19)15-26/h2-13,22H,14H2,1H3,(H2,27,28)
InChIKeyJHFYHFHNSWHRCG-UHFFFAOYSA-N
XLogP3.73
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile?
The IUPAC name of 2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile (CID 58424375) is 2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile.
What is the SMILES notation for 2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile?
The canonical SMILES for 2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile is CN1C(=O)C2(CC(c3ccccc3)Oc3ccc(-c4ccccc4C#N)cc32)N=C1N.
What is the InChIKey of 2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile?
The InChIKey is JHFYHFHNSWHRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-29-23(30)25(28-24(29)27)14-22(16-7-3-2-4-8-16)31-21-12-11-17(13-20(21)25)19-10-6-5-9-18(19)15-26/h2-13,22H,14H2,1H3,(H2,27,28).
What are the key properties of 2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile?
2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile has a molecular weight of 408.46 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile is sourced from PubChem (CID 58424375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).