N-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C14H16ClN3O4 — CID 2921921

IUPACN-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1CC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1=O
InChIInChI=1S/C14H16ClN3O4/c1-8(2)17-7-9(5-13(17)19)14(20)16-10-3-4-11(15)12(6-10)18(21)22/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,20)
InChIKeyKTLIPIZCWIOJPZ-UHFFFAOYSA-N
MW325.75 g/mol
LogP2.44
Rot. Bonds4

About N-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

N-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 2921921) has the molecular formula C14H16ClN3O4 and a molecular weight of 325.75 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID2921921
Molecular FormulaC14H16ClN3O4
Molecular Weight325.75 g/mol
Exact Mass325.08
IUPAC NameN-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1CC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1=O
InChIInChI=1S/C14H16ClN3O4/c1-8(2)17-7-9(5-13(17)19)14(20)16-10-3-4-11(15)12(6-10)18(21)22/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,20)
InChIKeyKTLIPIZCWIOJPZ-UHFFFAOYSA-N
XLogP2.44
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 2921921) is N-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is CC(C)N1CC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1=O.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is KTLIPIZCWIOJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O4/c1-8(2)17-7-9(5-13(17)19)14(20)16-10-3-4-11(15)12(6-10)18(21)22/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,20).
What are the key properties of N-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
N-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 325.75 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 2921921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).