4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one

C11H10Cl2N4O — CID 168657747

IUPAC4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C11H10Cl2N4O/c12-9-2-1-8(4-10(9)13)17-6-7(3-11(17)18)5-15-16-14/h1-2,4,7H,3,5-6H2
InChIKeyFGHKNDAZNRZXOI-UHFFFAOYSA-N
MW285.13 g/mol
LogP3.66
Rot. Bonds3

About 4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one

4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one (PubChem CID 168657747) has the molecular formula C11H10Cl2N4O and a molecular weight of 285.13 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
PubChem CID168657747
Molecular FormulaC11H10Cl2N4O
Molecular Weight285.13 g/mol
Exact Mass284.02
IUPAC Name4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C11H10Cl2N4O/c12-9-2-1-8(4-10(9)13)17-6-7(3-11(17)18)5-15-16-14/h1-2,4,7H,3,5-6H2
InChIKeyFGHKNDAZNRZXOI-UHFFFAOYSA-N
XLogP3.66
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

N-[4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chlorophenyl]acetamide
CID 168655984
4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N,N-dimethylbenzamide
CID 168656199
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
4-(azidomethyl)-1-(2,6-dimethyl-4-pyridinyl)pyrrolidin-2-one
CID 168656894
4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168656677
4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one
CID 168658342
4-(azidomethyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
CID 168658246
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
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009
4-(azidomethyl)-1-(3-ethoxyphenyl)pyrrolidin-2-one
CID 168656152

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one (CID 168657747) is 4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one?
The InChIKey is FGHKNDAZNRZXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4O/c12-9-2-1-8(4-10(9)13)17-6-7(3-11(17)18)5-15-16-14/h1-2,4,7H,3,5-6H2.
What are the key properties of 4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one?
4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one has a molecular weight of 285.13 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168657747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).