2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine

C16H14BrClN2O2 — CID 58226703

IUPAC2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine
SMILES[2H]N1C(c2ccc(Br)cc2)CCC1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14BrClN2O2/c17-12-4-1-10(2-5-12)14-7-8-15(19-14)11-3-6-13(18)16(9-11)20(21)22/h1-6,9,14-15,19H,7-8H2/i/hD
InChIKeyJZHNKWJKEXBKAJ-DYCDLGHISA-N
MW382.66 g/mol
LogP5.18
Rot. Bonds3

About 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine

2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine (PubChem CID 58226703) has the molecular formula C16H14BrClN2O2 and a molecular weight of 382.66 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine
PubChem CID58226703
Molecular FormulaC16H14BrClN2O2
Molecular Weight382.66 g/mol
Exact Mass381.00
IUPAC Name2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine
SMILES[2H]N1C(c2ccc(Br)cc2)CCC1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14BrClN2O2/c17-12-4-1-10(2-5-12)14-7-8-15(19-14)11-3-6-13(18)16(9-11)20(21)22/h1-6,9,14-15,19H,7-8H2/i/hD
InChIKeyJZHNKWJKEXBKAJ-DYCDLGHISA-N
XLogP5.18
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 55.18
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine?
The IUPAC name of 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine (CID 58226703) is 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine.
What is the SMILES notation for 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine?
The canonical SMILES for 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine is [2H]N1C(c2ccc(Br)cc2)CCC1c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine?
The InChIKey is JZHNKWJKEXBKAJ-DYCDLGHISA-N. The full InChI is InChI=1S/C16H14BrClN2O2/c17-12-4-1-10(2-5-12)14-7-8-15(19-14)11-3-6-13(18)16(9-11)20(21)22/h1-6,9,14-15,19H,7-8H2/i/hD.
What are the key properties of 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine?
2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine has a molecular weight of 382.66 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-(4-chloro-3-nitrophenyl)-1-deuteriopyrrolidine is sourced from PubChem (CID 58226703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).