(3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone

C18H19N3O4 — CID 119035782

IUPAC(3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESCOc1cccc(C(=O)N2CC(C)CC2c2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c1-12-9-15(13-5-4-8-19-10-13)20(11-12)18(22)14-6-3-7-16(25-2)17(14)21(23)24/h3-8,10,12,15H,9,11H2,1-2H3
InChIKeyTZBWFKUBNNCYFF-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.22
Rot. Bonds4

About (3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone

(3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 119035782) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID119035782
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESCOc1cccc(C(=O)N2CC(C)CC2c2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c1-12-9-15(13-5-4-8-19-10-13)20(11-12)18(22)14-6-3-7-16(25-2)17(14)21(23)24/h3-8,10,12,15H,9,11H2,1-2H3
InChIKeyTZBWFKUBNNCYFF-UHFFFAOYSA-N
XLogP3.22
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 119035782) is (3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone is COc1cccc(C(=O)N2CC(C)CC2c2cccnc2)c1[N+](=O)[O-].
What is the InChIKey of (3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is TZBWFKUBNNCYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12-9-15(13-5-4-8-19-10-13)20(11-12)18(22)14-6-3-7-16(25-2)17(14)21(23)24/h3-8,10,12,15H,9,11H2,1-2H3.
What are the key properties of (3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone?
(3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 341.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2-nitrophenyl)-(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 119035782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).