3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one

C11H13N5O2 — CID 168656737

IUPAC3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one
SMILESCc1c[nH]c(=O)c(N2CC(CN=[N+]=[N-])CC2=O)c1
InChIInChI=1S/C11H13N5O2/c1-7-2-9(11(18)13-4-7)16-6-8(3-10(16)17)5-14-15-12/h2,4,8H,3,5-6H2,1H3,(H,13,18)
InChIKeyIIQDTROBRDYETB-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.35
Rot. Bonds3

About 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one

3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one (PubChem CID 168656737) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one
PubChem CID168656737
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one
SMILESCc1c[nH]c(=O)c(N2CC(CN=[N+]=[N-])CC2=O)c1
InChIInChI=1S/C11H13N5O2/c1-7-2-9(11(18)13-4-7)16-6-8(3-10(16)17)5-14-15-12/h2,4,8H,3,5-6H2,1H3,(H,13,18)
InChIKeyIIQDTROBRDYETB-UHFFFAOYSA-N
XLogP1.35
TPSA101.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.35
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 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one (CID 168656737) is 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one is Cc1c[nH]c(=O)c(N2CC(CN=[N+]=[N-])CC2=O)c1.
What is the InChIKey of 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one?
The InChIKey is IIQDTROBRDYETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-7-2-9(11(18)13-4-7)16-6-8(3-10(16)17)5-14-15-12/h2,4,8H,3,5-6H2,1H3,(H,13,18).
What are the key properties of 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one?
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one has a molecular weight of 247.26 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1H-pyridin-2-one is sourced from PubChem (CID 168656737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).