3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile

C20H21N3O — CID 12894314

IUPAC3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile
SMILESCc1c2c(c(C(O)C#N)n1-c1ccccc1)C(C)(C#N)CC2(C)C
InChIInChI=1S/C20H21N3O/c1-13-16-17(20(4,12-22)11-19(16,2)3)18(15(24)10-21)23(13)14-8-6-5-7-9-14/h5-9,15,24H,11H2,1-4H3
InChIKeyUGWUOGDNUOROHD-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.81
Rot. Bonds2

About 3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile

3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile (PubChem CID 12894314) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile.

Molecular Properties

Compound Name3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile
PubChem CID12894314
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile
SMILESCc1c2c(c(C(O)C#N)n1-c1ccccc1)C(C)(C#N)CC2(C)C
InChIInChI=1S/C20H21N3O/c1-13-16-17(20(4,12-22)11-19(16,2)3)18(15(24)10-21)23(13)14-8-6-5-7-9-14/h5-9,15,24H,11H2,1-4H3
InChIKeyUGWUOGDNUOROHD-UHFFFAOYSA-N
XLogP3.81
TPSA72.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile?
The IUPAC name of 3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile (CID 12894314) is 3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile.
What is the SMILES notation for 3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile?
The canonical SMILES for 3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile is Cc1c2c(c(C(O)C#N)n1-c1ccccc1)C(C)(C#N)CC2(C)C.
What is the InChIKey of 3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile?
The InChIKey is UGWUOGDNUOROHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-13-16-17(20(4,12-22)11-19(16,2)3)18(15(24)10-21)23(13)14-8-6-5-7-9-14/h5-9,15,24H,11H2,1-4H3.
What are the key properties of 3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile?
3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile has a molecular weight of 319.41 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyano(hydroxy)methyl]-1,4,6,6-tetramethyl-2-phenyl-5H-cyclopenta[c]pyrrole-4-carbonitrile is sourced from PubChem (CID 12894314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).