3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane

C16H21BrN2O2 — CID 63463351

IUPAC3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCC2(CCCCC2)CC1
InChIInChI=1S/C16H21BrN2O2/c17-13-4-5-14(15(12-13)19(20)21)18-10-8-16(9-11-18)6-2-1-3-7-16/h4-5,12H,1-3,6-11H2
InChIKeyUQFKMZWOBJUQNL-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.91
Rot. Bonds2

About 3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane

3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane (PubChem CID 63463351) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane
PubChem CID63463351
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane
SMILESO=[N+]([O-])c1cc(Br)ccc1N1CCC2(CCCCC2)CC1
InChIInChI=1S/C16H21BrN2O2/c17-13-4-5-14(15(12-13)19(20)21)18-10-8-16(9-11-18)6-2-1-3-7-16/h4-5,12H,1-3,6-11H2
InChIKeyUQFKMZWOBJUQNL-UHFFFAOYSA-N
XLogP4.91
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.91
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

8-[4-(chloromethyl)-2-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566586
1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
CID 86810728
[4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol
CID 133313056
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine
CID 107394456
1-(4-bromo-2-nitrophenyl)azetidin-3-amine
CID 65250097
1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone
CID 82954204
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
2-(8-azaspiro[4.5]decan-8-yl)-4-bromobenzoic acid
CID 63535654
4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide
CID 133307548

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane?
The IUPAC name of 3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane (CID 63463351) is 3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane.
What is the SMILES notation for 3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane?
The canonical SMILES for 3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane is O=[N+]([O-])c1cc(Br)ccc1N1CCC2(CCCCC2)CC1.
What is the InChIKey of 3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane?
The InChIKey is UQFKMZWOBJUQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c17-13-4-5-14(15(12-13)19(20)21)18-10-8-16(9-11-18)6-2-1-3-7-16/h4-5,12H,1-3,6-11H2.
What are the key properties of 3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane?
3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane has a molecular weight of 353.26 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane is sourced from PubChem (CID 63463351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).