1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one

C13H15Cl2N3O3 — CID 133454805

IUPAC1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one
SMILESCN(CCN1CCCC1=O)c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H15Cl2N3O3/c1-16(5-6-17-4-2-3-12(17)19)13-10(14)7-9(18(20)21)8-11(13)15/h7-8H,2-6H2,1H3
InChIKeyMNRKUDKYGFQMDP-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.96
Rot. Bonds5

About 1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one

1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one (PubChem CID 133454805) has the molecular formula C13H15Cl2N3O3 and a molecular weight of 332.19 g/mol. Its IUPAC name is 1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one
PubChem CID133454805
Molecular FormulaC13H15Cl2N3O3
Molecular Weight332.19 g/mol
Exact Mass331.05
IUPAC Name1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one
SMILESCN(CCN1CCCC1=O)c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H15Cl2N3O3/c1-16(5-6-17-4-2-3-12(17)19)13-10(14)7-9(18(20)21)8-11(13)15/h7-8H,2-6H2,1H3
InChIKeyMNRKUDKYGFQMDP-UHFFFAOYSA-N
XLogP2.96
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one (CID 133454805) is 1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one is CN(CCN1CCCC1=O)c1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one?
The InChIKey is MNRKUDKYGFQMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O3/c1-16(5-6-17-4-2-3-12(17)19)13-10(14)7-9(18(20)21)8-11(13)15/h7-8H,2-6H2,1H3.
What are the key properties of 1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one?
1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one has a molecular weight of 332.19 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dichloro-N-methyl-4-nitroanilino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 133454805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).