1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine

C13H17BrN2O3 — CID 107394456

IUPAC1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine
SMILESCOC1(C)CCCN(c2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17BrN2O3/c1-13(19-2)6-3-7-15(9-13)11-5-4-10(14)8-12(11)16(17)18/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyROWSDNOERLWORM-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.36
Rot. Bonds3

About 1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine

1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine (PubChem CID 107394456) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine
PubChem CID107394456
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine
SMILESCOC1(C)CCCN(c2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17BrN2O3/c1-13(19-2)6-3-7-15(9-13)11-5-4-10(14)8-12(11)16(17)18/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyROWSDNOERLWORM-UHFFFAOYSA-N
XLogP3.36
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.36
H-Bond Donors ≤ 50
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

1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
CID 86810728
3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 107396329
3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane
CID 63463351
4-bromo-2-(3-methoxy-3-methylpiperidin-1-yl)benzenecarbothioamide
CID 107392722
1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 107393045
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
(1R)-1-[3-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]ethanamine
CID 107393114
3-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)aniline
CID 107390476
[4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol
CID 133313056
1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 115871453

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine (CID 107394456) is 1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine is COC1(C)CCCN(c2ccc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine?
The InChIKey is ROWSDNOERLWORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(19-2)6-3-7-15(9-13)11-5-4-10(14)8-12(11)16(17)18/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine?
1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine has a molecular weight of 329.19 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine is sourced from PubChem (CID 107394456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).