4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide

C14H16ClN5O2 — CID 168656199

IUPAC4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CC(CN=[N+]=[N-])CC2=O)cc1Cl
InChIInChI=1S/C14H16ClN5O2/c1-19(2)14(22)11-4-3-10(6-12(11)15)20-8-9(5-13(20)21)7-17-18-16/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyVRVPWQYQBLEYKN-UHFFFAOYSA-N
MW321.77 g/mol
LogP2.70
Rot. Bonds4

About 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide

4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide (PubChem CID 168656199) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide
PubChem CID168656199
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Name4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CC(CN=[N+]=[N-])CC2=O)cc1Cl
InChIInChI=1S/C14H16ClN5O2/c1-19(2)14(22)11-4-3-10(6-12(11)15)20-8-9(5-13(20)21)7-17-18-16/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyVRVPWQYQBLEYKN-UHFFFAOYSA-N
XLogP2.70
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 52.70
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-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168657747
N-[4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chlorophenyl]acetamide
CID 168655984
N-[4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide
CID 168655968
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168656677
4-(azidomethyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
CID 168655876
4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 168662211
N-[3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-chlorophenyl]acetamide
CID 168655979
[3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]boronic acid
CID 168658361
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide
CID 168503973
4-(azidomethyl)-1-(2,6-dimethyl-4-pyridinyl)pyrrolidin-2-one
CID 168656894
butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168656033

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide (CID 168656199) is 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N2CC(CN=[N+]=[N-])CC2=O)cc1Cl.
What is the InChIKey of 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide?
The InChIKey is VRVPWQYQBLEYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2/c1-19(2)14(22)11-4-3-10(6-12(11)15)20-8-9(5-13(20)21)7-17-18-16/h3-4,6,9H,5,7-8H2,1-2H3.
What are the key properties of 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide?
4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide has a molecular weight of 321.77 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 168656199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).