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

C8H11N3O — CID 18772230

IUPAC1-(2-aminopropanoyl)-2,5-dihydropyrrole-2-carbonitrile
SMILESCC(N)C(=O)N1CC=CC1C#N
InChIInChI=1S/C8H11N3O/c1-6(10)8(12)11-4-2-3-7(11)5-9/h2-3,6-7H,4,10H2,1H3
InChIKeyPHUZGKNBDRTLNW-UHFFFAOYSA-N
MW165.20 g/mol
LogP-0.38
Rot. Bonds1

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

1-(2-aminopropanoyl)-2,5-dihydropyrrole-2-carbonitrile (PubChem CID 18772230) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 1-(2-aminopropanoyl)-2,5-dihydropyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(2-aminopropanoyl)-2,5-dihydropyrrole-2-carbonitrile
PubChem CID18772230
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name1-(2-aminopropanoyl)-2,5-dihydropyrrole-2-carbonitrile
SMILESCC(N)C(=O)N1CC=CC1C#N
InChIInChI=1S/C8H11N3O/c1-6(10)8(12)11-4-2-3-7(11)5-9/h2-3,6-7H,4,10H2,1H3
InChIKeyPHUZGKNBDRTLNW-UHFFFAOYSA-N
XLogP-0.38
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 5-0.38
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-aminopropanoyl)-2,5-dihydropyrrole-2-carbonitrile?
The IUPAC name of 1-(2-aminopropanoyl)-2,5-dihydropyrrole-2-carbonitrile (CID 18772230) is 1-(2-aminopropanoyl)-2,5-dihydropyrrole-2-carbonitrile.
What is the SMILES notation for 1-(2-aminopropanoyl)-2,5-dihydropyrrole-2-carbonitrile?
The canonical SMILES for 1-(2-aminopropanoyl)-2,5-dihydropyrrole-2-carbonitrile is CC(N)C(=O)N1CC=CC1C#N.
What is the InChIKey of 1-(2-aminopropanoyl)-2,5-dihydropyrrole-2-carbonitrile?
The InChIKey is PHUZGKNBDRTLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-6(10)8(12)11-4-2-3-7(11)5-9/h2-3,6-7H,4,10H2,1H3.
What are the key properties of 1-(2-aminopropanoyl)-2,5-dihydropyrrole-2-carbonitrile?
1-(2-aminopropanoyl)-2,5-dihydropyrrole-2-carbonitrile has a molecular weight of 165.20 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopropanoyl)-2,5-dihydropyrrole-2-carbonitrile is sourced from PubChem (CID 18772230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).