4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one

C12H14N4O2 — CID 168656468

IUPAC4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H14N4O2/c1-18-11-5-3-2-4-10(11)16-8-9(6-12(16)17)7-14-15-13/h2-5,9H,6-8H2,1H3
InChIKeyOPCRTMAYYZGHHT-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.36
Rot. Bonds4

About 4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one

4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one (PubChem CID 168656468) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one
PubChem CID168656468
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H14N4O2/c1-18-11-5-3-2-4-10(11)16-8-9(6-12(16)17)7-14-15-13/h2-5,9H,6-8H2,1H3
InChIKeyOPCRTMAYYZGHHT-UHFFFAOYSA-N
XLogP2.36
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
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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Related Compounds

4-(azidomethyl)-1-[2-(2-fluoroethoxy)phenyl]pyrrolidin-2-one
CID 168658012
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one
CID 168656259
4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658142
4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one
CID 168656397
4-(azidomethyl)-1-(2-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 168658001
4-(azidomethyl)-1-[2-(3-methoxyphenyl)phenyl]pyrrolidin-2-one
CID 168656497
4-(azidomethyl)-1-(2-cyclopropylphenyl)pyrrolidin-2-one
CID 168658146
4-(azidomethyl)-1-[2-(2-hydroxyethyl)phenyl]pyrrolidin-2-one
CID 168658155
4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one
CID 168658165
4-(azidomethyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658023

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one (CID 168656468) is 4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one is COc1ccccc1N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of 4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is OPCRTMAYYZGHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-18-11-5-3-2-4-10(11)16-8-9(6-12(16)17)7-14-15-13/h2-5,9H,6-8H2,1H3.
What are the key properties of 4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one?
4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 246.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168656468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).