3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine

C11H13BrN2O2 — CID 134162634

IUPAC3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine
SMILESCN1CC(c2cccc(Br)c2)C([N+](=O)[O-])C1
InChIInChI=1S/C11H13BrN2O2/c1-13-6-10(11(7-13)14(15)16)8-3-2-4-9(12)5-8/h2-5,10-11H,6-7H2,1H3
InChIKeyKTFPLMMGDGGISY-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.12
Rot. Bonds2

About 3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine

3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine (PubChem CID 134162634) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine
PubChem CID134162634
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine
SMILESCN1CC(c2cccc(Br)c2)C([N+](=O)[O-])C1
InChIInChI=1S/C11H13BrN2O2/c1-13-6-10(11(7-13)14(15)16)8-3-2-4-9(12)5-8/h2-5,10-11H,6-7H2,1H3
InChIKeyKTFPLMMGDGGISY-UHFFFAOYSA-N
XLogP2.12
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine?
The IUPAC name of 3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine (CID 134162634) is 3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine.
What is the SMILES notation for 3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine?
The canonical SMILES for 3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine is CN1CC(c2cccc(Br)c2)C([N+](=O)[O-])C1.
What is the InChIKey of 3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine?
The InChIKey is KTFPLMMGDGGISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-13-6-10(11(7-13)14(15)16)8-3-2-4-9(12)5-8/h2-5,10-11H,6-7H2,1H3.
What are the key properties of 3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine?
3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine has a molecular weight of 285.14 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine is sourced from PubChem (CID 134162634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).