1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile

C11H17N3O — CID 18772252

IUPAC1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile
SMILESCC(C)(C)C(N)C(=O)N1CC=CC1C#N
InChIInChI=1S/C11H17N3O/c1-11(2,3)9(13)10(15)14-6-4-5-8(14)7-12/h4-5,8-9H,6,13H2,1-3H3
InChIKeyGYLLRZLSBUCROQ-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.65
Rot. Bonds1

About 1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile

1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile (PubChem CID 18772252) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile
PubChem CID18772252
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile
SMILESCC(C)(C)C(N)C(=O)N1CC=CC1C#N
InChIInChI=1S/C11H17N3O/c1-11(2,3)9(13)10(15)14-6-4-5-8(14)7-12/h4-5,8-9H,6,13H2,1-3H3
InChIKeyGYLLRZLSBUCROQ-UHFFFAOYSA-N
XLogP0.65
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile?
The IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile (CID 18772252) is 1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile.
What is the SMILES notation for 1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile?
The canonical SMILES for 1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile is CC(C)(C)C(N)C(=O)N1CC=CC1C#N.
What is the InChIKey of 1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile?
The InChIKey is GYLLRZLSBUCROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-11(2,3)9(13)10(15)14-6-4-5-8(14)7-12/h4-5,8-9H,6,13H2,1-3H3.
What are the key properties of 1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile?
1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile has a molecular weight of 207.28 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,3-dimethylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile is sourced from PubChem (CID 18772252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).