4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one

C12H12BrN5O3 — CID 168656632

IUPAC4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(Br)c(N2CC(CN=[N+]=[N-])CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN5O3/c1-7-2-9(13)11(4-10(7)18(20)21)17-6-8(3-12(17)19)5-15-16-14/h2,4,8H,3,5-6H2,1H3
InChIKeyIIBUNKIDLBGWIB-UHFFFAOYSA-N
MW354.16 g/mol
LogP3.33
Rot. Bonds4

About 4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one

4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one (PubChem CID 168656632) has the molecular formula C12H12BrN5O3 and a molecular weight of 354.16 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
PubChem CID168656632
Molecular FormulaC12H12BrN5O3
Molecular Weight354.16 g/mol
Exact Mass353.01
IUPAC Name4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(Br)c(N2CC(CN=[N+]=[N-])CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN5O3/c1-7-2-9(13)11(4-10(7)18(20)21)17-6-8(3-12(17)19)5-15-16-14/h2,4,8H,3,5-6H2,1H3
InChIKeyIIBUNKIDLBGWIB-UHFFFAOYSA-N
XLogP3.33
TPSA112.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 53.33
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-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
CID 168656611
4-(azidomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168656910
1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657576
4-(azidomethyl)-1-(2,4-dibromo-5-methoxyphenyl)pyrrolidin-2-one
CID 168656397
4-(azidomethyl)-1-(2-bromo-5-fluorophenyl)pyrrolidin-2-one
CID 168657674
4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one
CID 168657954
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-(4-hydroxy-2,5-dimethylphenyl)pyrrolidin-2-one
CID 168656904
4-(azidomethyl)-1-(2-hydroxy-3,5-dimethylphenyl)pyrrolidin-2-one
CID 168656730
4-(azidomethyl)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168656638

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one (CID 168656632) is 4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one is Cc1cc(Br)c(N2CC(CN=[N+]=[N-])CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one?
The InChIKey is IIBUNKIDLBGWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O3/c1-7-2-9(13)11(4-10(7)18(20)21)17-6-8(3-12(17)19)5-15-16-14/h2,4,8H,3,5-6H2,1H3.
What are the key properties of 4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one?
4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one has a molecular weight of 354.16 g/mol, XLogP of 3.33, 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-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168656632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).