1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine

C17H16Cl2N2O2 — CID 134162689

IUPAC1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine
SMILESO=[N+]([O-])C1CN(Cc2ccccc2)CC1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H16Cl2N2O2/c18-14-6-13(7-15(19)8-14)16-10-20(11-17(16)21(22)23)9-12-4-2-1-3-5-12/h1-8,16-17H,9-11H2
InChIKeyRCUSKHZONZFKTI-UHFFFAOYSA-N
MW351.23 g/mol
LogP4.24
Rot. Bonds4

About 1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine

1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine (PubChem CID 134162689) has the molecular formula C17H16Cl2N2O2 and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine
PubChem CID134162689
Molecular FormulaC17H16Cl2N2O2
Molecular Weight351.23 g/mol
Exact Mass350.06
IUPAC Name1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine
SMILESO=[N+]([O-])C1CN(Cc2ccccc2)CC1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H16Cl2N2O2/c18-14-6-13(7-15(19)8-14)16-10-20(11-17(16)21(22)23)9-12-4-2-1-3-5-12/h1-8,16-17H,9-11H2
InChIKeyRCUSKHZONZFKTI-UHFFFAOYSA-N
XLogP4.24
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.24
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

(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine
CID 10447515
1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine
CID 134162705
1-benzyl-3-nitro-4-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 134162709
1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine
CID 134162701
1-benzyl-3-(2-fluorophenyl)-4-nitropyrrolidine
CID 66692520
(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
CID 66940986
1-benzyl-4-(3,5-dichlorophenyl)pyrrolidin-3-amine
CID 131117119
(3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine
CID 71272804
(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777252
(3S,4S)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777251
1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine
CID 89456766
1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine
CID 134162697

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine?
The IUPAC name of 1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine (CID 134162689) is 1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine.
What is the SMILES notation for 1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine?
The canonical SMILES for 1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine is O=[N+]([O-])C1CN(Cc2ccccc2)CC1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine?
The InChIKey is RCUSKHZONZFKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2/c18-14-6-13(7-15(19)8-14)16-10-20(11-17(16)21(22)23)9-12-4-2-1-3-5-12/h1-8,16-17H,9-11H2.
What are the key properties of 1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine?
1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine has a molecular weight of 351.23 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine is sourced from PubChem (CID 134162689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).