(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine

C11H13BrN2O3 — CID 94406471

IUPAC(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
SMILESO=[N+]([O-])c1cc(Br)ccc1OC[C@@H]1CCCN1
InChIInChI=1S/C11H13BrN2O3/c12-8-3-4-11(10(6-8)14(15)16)17-7-9-2-1-5-13-9/h3-4,6,9,13H,1-2,5,7H2/t9-/m0/s1
InChIKeyUVCDMDQMVWPYHQ-VIFPVBQESA-N
MW301.14 g/mol
LogP2.49
Rot. Bonds4

About (2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine

(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine (PubChem CID 94406471) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
PubChem CID94406471
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
SMILESO=[N+]([O-])c1cc(Br)ccc1OC[C@@H]1CCCN1
InChIInChI=1S/C11H13BrN2O3/c12-8-3-4-11(10(6-8)14(15)16)17-7-9-2-1-5-13-9/h3-4,6,9,13H,1-2,5,7H2/t9-/m0/s1
InChIKeyUVCDMDQMVWPYHQ-VIFPVBQESA-N
XLogP2.49
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]pyrrolidine
CID 102820051
3-[(4-bromo-2-nitrophenoxy)methyl]piperidine
CID 55211128
6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline
CID 62348341
(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 102820104
2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 62348467
(2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 177197250
2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine
CID 66099909
2-[(4-bromo-2-nitrophenoxy)methyl]oxirane
CID 65430510
(2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine
CID 107284582
2-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]pyrrolidine
CID 107260637
3-nitro-4-(piperidin-2-ylmethoxy)pyridine
CID 62349163
2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 113334615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine?
The IUPAC name of (2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine (CID 94406471) is (2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine?
The canonical SMILES for (2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine is O=[N+]([O-])c1cc(Br)ccc1OC[C@@H]1CCCN1.
What is the InChIKey of (2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine?
The InChIKey is UVCDMDQMVWPYHQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13BrN2O3/c12-8-3-4-11(10(6-8)14(15)16)17-7-9-2-1-5-13-9/h3-4,6,9,13H,1-2,5,7H2/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine?
(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine has a molecular weight of 301.14 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 94406471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).