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

C17H21N3O2 — CID 86582573

IUPAC1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carbonitrile
SMILES[H]/N=C(\C(=O)N1C=CCC1C#N)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H21N3O2/c18-9-13-2-1-3-20(13)15(21)14(19)16-5-11-4-12(6-16)8-17(22,7-11)10-16/h1,3,11-13,19,22H,2,4-8,10H2/b19-14+
InChIKeyJLBNUMXDKIXNEL-XMHGGMMESA-N
MW299.37 g/mol
LogP1.98
Rot. Bonds2

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

1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carbonitrile (PubChem CID 86582573) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carbonitrile
PubChem CID86582573
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carbonitrile
SMILES[H]/N=C(\C(=O)N1C=CCC1C#N)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H21N3O2/c18-9-13-2-1-3-20(13)15(21)14(19)16-5-11-4-12(6-16)8-17(22,7-11)10-16/h1,3,11-13,19,22H,2,4-8,10H2/b19-14+
InChIKeyJLBNUMXDKIXNEL-XMHGGMMESA-N
XLogP1.98
TPSA88.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carbonitrile?
The IUPAC name of 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carbonitrile (CID 86582573) is 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carbonitrile.
What is the SMILES notation for 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carbonitrile?
The canonical SMILES for 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carbonitrile is [H]/N=C(\C(=O)N1C=CCC1C#N)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carbonitrile?
The InChIKey is JLBNUMXDKIXNEL-XMHGGMMESA-N. The full InChI is InChI=1S/C17H21N3O2/c18-9-13-2-1-3-20(13)15(21)14(19)16-5-11-4-12(6-16)8-17(22,7-11)10-16/h1,3,11-13,19,22H,2,4-8,10H2/b19-14+.
What are the key properties of 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carbonitrile?
1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carbonitrile has a molecular weight of 299.37 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxy-1-adamantyl)-2-iminoacetyl]-2,3-dihydropyrrole-2-carbonitrile is sourced from PubChem (CID 86582573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).