1-benzyl-3-(2-nitrophenyl)pyrrolidine

C17H18N2O2 — CID 23087338

IUPAC1-benzyl-3-(2-nitrophenyl)pyrrolidine
SMILESO=[N+]([O-])c1ccccc1C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H18N2O2/c20-19(21)17-9-5-4-8-16(17)15-10-11-18(13-15)12-14-6-2-1-3-7-14/h1-9,15H,10-13H2
InChIKeyLOOSHPJJXDQKRZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.58
Rot. Bonds4

About 1-benzyl-3-(2-nitrophenyl)pyrrolidine

1-benzyl-3-(2-nitrophenyl)pyrrolidine (PubChem CID 23087338) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-benzyl-3-(2-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-(2-nitrophenyl)pyrrolidine
PubChem CID23087338
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name1-benzyl-3-(2-nitrophenyl)pyrrolidine
SMILESO=[N+]([O-])c1ccccc1C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H18N2O2/c20-19(21)17-9-5-4-8-16(17)15-10-11-18(13-15)12-14-6-2-1-3-7-14/h1-9,15H,10-13H2
InChIKeyLOOSHPJJXDQKRZ-UHFFFAOYSA-N
XLogP3.58
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-benzyl-2-(2-nitrophenyl)piperazine-1-carbaldehyde
CID 142669503
1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide
CID 159423186
[2-(1-benzylpyrrolidin-3-yl)phenyl]methanamine
CID 19959051
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide
CID 142777077
(3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride
CID 66606359
1-benzyl-3-(2,4-dichlorophenyl)pyrrolidine
CID 173052074
5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101371068
N-(1-benzylpiperidin-4-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 18197763
N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide
CID 122176797

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-nitrophenyl)pyrrolidine?
The IUPAC name of 1-benzyl-3-(2-nitrophenyl)pyrrolidine (CID 23087338) is 1-benzyl-3-(2-nitrophenyl)pyrrolidine.
What is the SMILES notation for 1-benzyl-3-(2-nitrophenyl)pyrrolidine?
The canonical SMILES for 1-benzyl-3-(2-nitrophenyl)pyrrolidine is O=[N+]([O-])c1ccccc1C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-(2-nitrophenyl)pyrrolidine?
The InChIKey is LOOSHPJJXDQKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-19(21)17-9-5-4-8-16(17)15-10-11-18(13-15)12-14-6-2-1-3-7-14/h1-9,15H,10-13H2.
What are the key properties of 1-benzyl-3-(2-nitrophenyl)pyrrolidine?
1-benzyl-3-(2-nitrophenyl)pyrrolidine has a molecular weight of 282.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-nitrophenyl)pyrrolidine is sourced from PubChem (CID 23087338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).