2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile

C12H14N6O — CID 168656824

IUPAC2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(N2CC(CN=[N+]=[N-])CC2=O)c(C#N)c1C
InChIInChI=1S/C12H14N6O/c1-7-8(2)16-12(10(7)4-13)18-6-9(3-11(18)19)5-15-17-14/h9,16H,3,5-6H2,1-2H3
InChIKeyNWKYLKSVIXFONL-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.17
Rot. Bonds3

About 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile

2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile (PubChem CID 168656824) has the molecular formula C12H14N6O and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile
PubChem CID168656824
Molecular FormulaC12H14N6O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(N2CC(CN=[N+]=[N-])CC2=O)c(C#N)c1C
InChIInChI=1S/C12H14N6O/c1-7-8(2)16-12(10(7)4-13)18-6-9(3-11(18)19)5-15-17-14/h9,16H,3,5-6H2,1-2H3
InChIKeyNWKYLKSVIXFONL-UHFFFAOYSA-N
XLogP2.17
TPSA108.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile (CID 168656824) is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile is Cc1[nH]c(N2CC(CN=[N+]=[N-])CC2=O)c(C#N)c1C.
What is the InChIKey of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile?
The InChIKey is NWKYLKSVIXFONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O/c1-7-8(2)16-12(10(7)4-13)18-6-9(3-11(18)19)5-15-17-14/h9,16H,3,5-6H2,1-2H3.
What are the key properties of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile?
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 168656824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).