1-(2-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile

C9H13N3O — CID 18772221

IUPAC1-(2-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile
SMILESCCC(N)C(=O)N1CC=CC1C#N
InChIInChI=1S/C9H13N3O/c1-2-8(11)9(13)12-5-3-4-7(12)6-10/h3-4,7-8H,2,5,11H2,1H3
InChIKeyUOKQCDDYZGYETA-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.01
Rot. Bonds2

About 1-(2-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile

1-(2-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile (PubChem CID 18772221) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-(2-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(2-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile
PubChem CID18772221
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name1-(2-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile
SMILESCCC(N)C(=O)N1CC=CC1C#N
InChIInChI=1S/C9H13N3O/c1-2-8(11)9(13)12-5-3-4-7(12)6-10/h3-4,7-8H,2,5,11H2,1H3
InChIKeyUOKQCDDYZGYETA-UHFFFAOYSA-N
XLogP0.01
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.01
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-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile?
The IUPAC name of 1-(2-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile (CID 18772221) is 1-(2-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile.
What is the SMILES notation for 1-(2-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile?
The canonical SMILES for 1-(2-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile is CCC(N)C(=O)N1CC=CC1C#N.
What is the InChIKey of 1-(2-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile?
The InChIKey is UOKQCDDYZGYETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-2-8(11)9(13)12-5-3-4-7(12)6-10/h3-4,7-8H,2,5,11H2,1H3.
What are the key properties of 1-(2-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile?
1-(2-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile has a molecular weight of 179.22 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminobutanoyl)-2,5-dihydropyrrole-2-carbonitrile is sourced from PubChem (CID 18772221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).