2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine

C17H19N3O4 — CID 16796297

IUPAC2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine
SMILESCOc1ccc(OC)c(C2CCCN2c2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C17H19N3O4/c1-23-13-6-7-16(24-2)14(10-13)15-4-3-9-19(15)17-8-5-12(11-18-17)20(21)22/h5-8,10-11,15H,3-4,9H2,1-2H3
InChIKeyQWSJXURXETYVCT-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.35
Rot. Bonds5

About 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine

2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine (PubChem CID 16796297) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine.

Molecular Properties

Compound Name2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine
PubChem CID16796297
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine
SMILESCOc1ccc(OC)c(C2CCCN2c2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C17H19N3O4/c1-23-13-6-7-16(24-2)14(10-13)15-4-3-9-19(15)17-8-5-12(11-18-17)20(21)22/h5-8,10-11,15H,3-4,9H2,1-2H3
InChIKeyQWSJXURXETYVCT-UHFFFAOYSA-N
XLogP3.35
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

6-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 51981722
2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 17404197
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8832602
2-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 78815481
2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine
CID 133286851
6-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-ethylpyridine-3-carboxamide
CID 133345289
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 55462529
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 8835179
(2R)-2-(2,4-dimethoxyphenyl)-N-(4-nitrophenyl)pyrrolidine-1-carboxamide
CID 39972982
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 154860103
5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-8-nitroisoquinoline
CID 25410129
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 51255877

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine?
The IUPAC name of 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine (CID 16796297) is 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine.
What is the SMILES notation for 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine?
The canonical SMILES for 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine is COc1ccc(OC)c(C2CCCN2c2ccc([N+](=O)[O-])cn2)c1.
What is the InChIKey of 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine?
The InChIKey is QWSJXURXETYVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-23-13-6-7-16(24-2)14(10-13)15-4-3-9-19(15)17-8-5-12(11-18-17)20(21)22/h5-8,10-11,15H,3-4,9H2,1-2H3.
What are the key properties of 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine?
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine has a molecular weight of 329.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-nitropyridine is sourced from PubChem (CID 16796297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).