8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane

C13H14BrFN2O4 — CID 116736719

IUPAC8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H14BrFN2O4/c14-9-7-11(12(17(18)19)8-10(9)15)16-3-1-13(2-4-16)20-5-6-21-13/h7-8H,1-6H2
InChIKeyCCVUFDXVDMITNE-UHFFFAOYSA-N
MW361.17 g/mol
LogP2.84
Rot. Bonds2

About 8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane

8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 116736719) has the molecular formula C13H14BrFN2O4 and a molecular weight of 361.17 g/mol. Its IUPAC name is 8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID116736719
Molecular FormulaC13H14BrFN2O4
Molecular Weight361.17 g/mol
Exact Mass360.01
IUPAC Name8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1N1CCC2(CC1)OCCO2
InChIInChI=1S/C13H14BrFN2O4/c14-9-7-11(12(17(18)19)8-10(9)15)16-3-1-13(2-4-16)20-5-6-21-13/h7-8H,1-6H2
InChIKeyCCVUFDXVDMITNE-UHFFFAOYSA-N
XLogP2.84
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(5-bromo-2-fluoro-4-nitrophenyl)morpholine
CID 2871883
N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 116739573
9-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-dioxa-9-azaspiro[4.5]decane
CID 133396344
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-3-yl]methanol
CID 116739630
8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 79699313
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 116736648
7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133293327
8-(2,4-difluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 20770651
1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine
CID 4166671
[1-(4-bromo-5-fluoro-2-nitrophenyl)azetidin-3-yl]methanol
CID 66111877
[4-(5-bromo-4-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114779438
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-ethenyl-2-nitrobenzonitrile
CID 172541286

Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane (CID 116736719) is 8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane is O=[N+]([O-])c1cc(F)c(Br)cc1N1CCC2(CC1)OCCO2.
What is the InChIKey of 8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is CCVUFDXVDMITNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O4/c14-9-7-11(12(17(18)19)8-10(9)15)16-3-1-13(2-4-16)20-5-6-21-13/h7-8H,1-6H2.
What are the key properties of 8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 361.17 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 116736719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).