1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile

C17H20N2O3 — CID 86582407

IUPAC1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile
SMILESN#CC1CC=CN1C(=O)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H20N2O3/c18-9-13-2-1-3-19(13)15(21)14(20)16-5-11-4-12(6-16)8-17(22,7-11)10-16/h1,3,11-13,22H,2,4-8,10H2
InChIKeyHTZMLGZFELWNMA-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.52
Rot. Bonds2

About 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile

1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile (PubChem CID 86582407) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile
PubChem CID86582407
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile
SMILESN#CC1CC=CN1C(=O)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H20N2O3/c18-9-13-2-1-3-19(13)15(21)14(20)16-5-11-4-12(6-16)8-17(22,7-11)10-16/h1,3,11-13,22H,2,4-8,10H2
InChIKeyHTZMLGZFELWNMA-UHFFFAOYSA-N
XLogP1.52
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile?
The IUPAC name of 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile (CID 86582407) is 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile.
What is the SMILES notation for 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile?
The canonical SMILES for 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile is N#CC1CC=CN1C(=O)C(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile?
The InChIKey is HTZMLGZFELWNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c18-9-13-2-1-3-19(13)15(21)14(20)16-5-11-4-12(6-16)8-17(22,7-11)10-16/h1,3,11-13,22H,2,4-8,10H2.
What are the key properties of 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile?
1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrole-2-carbonitrile is sourced from PubChem (CID 86582407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).