4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one

C13H15N5O3 — CID 168656611

IUPAC4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(C)c([N+](=O)[O-])cc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C13H15N5O3/c1-8-3-9(2)12(18(20)21)5-11(8)17-7-10(4-13(17)19)6-15-16-14/h3,5,10H,4,6-7H2,1-2H3
InChIKeyJCOUSROCBDODJS-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.87
Rot. Bonds4

About 4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one

4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one (PubChem CID 168656611) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
PubChem CID168656611
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(C)c([N+](=O)[O-])cc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C13H15N5O3/c1-8-3-9(2)12(18(20)21)5-11(8)17-7-10(4-13(17)19)6-15-16-14/h3,5,10H,4,6-7H2,1-2H3
InChIKeyJCOUSROCBDODJS-UHFFFAOYSA-N
XLogP2.87
TPSA112.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168656910
4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
CID 168656632
4-(azidomethyl)-1-(4-hydroxy-2,5-dimethylphenyl)pyrrolidin-2-one
CID 168656904
1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657576
4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168659978
4-(azidomethyl)-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 168656752
1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657979
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777
4-(azidomethyl)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-one
CID 168657975
4-(azidomethyl)-1-(2-hydroxy-3,5-dimethylphenyl)pyrrolidin-2-one
CID 168656730
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one (CID 168656611) is 4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one is Cc1cc(C)c([N+](=O)[O-])cc1N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of 4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one?
The InChIKey is JCOUSROCBDODJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-3-9(2)12(18(20)21)5-11(8)17-7-10(4-13(17)19)6-15-16-14/h3,5,10H,4,6-7H2,1-2H3.
What are the key properties of 4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one?
4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one has a molecular weight of 289.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168656611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).