5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile

C16H16N2O — CID 45375985

IUPAC5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile
SMILESCC1CC(O)c2ccc(-c3ccc(C#N)n3C)cc21
InChIInChI=1S/C16H16N2O/c1-10-7-16(19)13-5-3-11(8-14(10)13)15-6-4-12(9-17)18(15)2/h3-6,8,10,16,19H,7H2,1-2H3
InChIKeyJQJZUJOSCOJKOM-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.10
Rot. Bonds1

About 5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile

5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile (PubChem CID 45375985) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile
PubChem CID45375985
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile
SMILESCC1CC(O)c2ccc(-c3ccc(C#N)n3C)cc21
InChIInChI=1S/C16H16N2O/c1-10-7-16(19)13-5-3-11(8-14(10)13)15-6-4-12(9-17)18(15)2/h3-6,8,10,16,19H,7H2,1-2H3
InChIKeyJQJZUJOSCOJKOM-UHFFFAOYSA-N
XLogP3.10
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-amino-3-cyanophenyl)-1-methylpyrrole-2-carbonitrile
CID 69114652
5-(4-amino-3-fluorophenyl)-1-methylpyrrole-2-carbonitrile
CID 15604500
carbononitridic bromide;[4-(5-cyano-1-methylpyrrol-2-yl)-2-propan-2-ylphenyl]cyanamide
CID 159703644
4-(5-cyano-1-methylpyrrol-2-yl)-N-cyclopropylbenzenesulfonamide
CID 24896574
5-[4-(C-tert-butyl-N-hydroxycarbonimidoyl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 75254568
N-[5-(5-cyano-1-methylpyrrol-2-yl)-2-fluorophenyl]-2-methylpropanamide
CID 155809311
N-tert-butyl-4-(5-cyano-1-methylpyrrol-2-yl)benzenesulfonamide
CID 25005983
5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile
CID 90718539
N-[4-(5-cyano-1-methylpyrrol-2-yl)phenyl]-N-cyclohexylformamide
CID 141162334
5-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 155812405
5-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-1-methylpyrrole-2-carbonitrile
CID 155806143
(2R,4R)-4-hydroxy-2-methyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 131085984

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile (CID 45375985) is 5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile is CC1CC(O)c2ccc(-c3ccc(C#N)n3C)cc21.
What is the InChIKey of 5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile?
The InChIKey is JQJZUJOSCOJKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-10-7-16(19)13-5-3-11(8-14(10)13)15-6-4-12(9-17)18(15)2/h3-6,8,10,16,19H,7H2,1-2H3.
What are the key properties of 5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile?
5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-3-methyl-2,3-dihydro-1H-inden-5-yl)-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 45375985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).