N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine

C15H19BrN2O3 — CID 133377759

IUPACN-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
SMILESO=[N+]([O-])c1ccc(Br)cc1NC1CCOC2(CCCC2)C1
InChIInChI=1S/C15H19BrN2O3/c16-11-3-4-14(18(19)20)13(9-11)17-12-5-8-21-15(10-12)6-1-2-7-15/h3-4,9,12,17H,1-2,5-8,10H2
InChIKeyJKRJSDDKWMPWSW-UHFFFAOYSA-N
MW355.23 g/mol
LogP4.26
Rot. Bonds3

About N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine

N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine (PubChem CID 133377759) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
PubChem CID133377759
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC NameN-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
SMILESO=[N+]([O-])c1ccc(Br)cc1NC1CCOC2(CCCC2)C1
InChIInChI=1S/C15H19BrN2O3/c16-11-3-4-14(18(19)20)13(9-11)17-12-5-8-21-15(10-12)6-1-2-7-15/h3-4,9,12,17H,1-2,5-8,10H2
InChIKeyJKRJSDDKWMPWSW-UHFFFAOYSA-N
XLogP4.26
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.26
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'}

Analyze N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377777
N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79895723
N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133378052
N-(4-bromo-2-fluorophenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79897853
N-(3-fluoro-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377810
N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133377935
N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377605
methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate
CID 133377630
5-bromo-N-cyclopent-3-en-1-yl-2-nitroaniline
CID 115715250
N-(5-bromo-2-nitrophenyl)thian-4-amine
CID 113260841
3-chloro-5-nitro-N-(6-oxaspiro[4.5]decan-9-yl)pyridin-2-amine
CID 133377795
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377672

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine?
The IUPAC name of N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine (CID 133377759) is N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine?
The canonical SMILES for N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine is O=[N+]([O-])c1ccc(Br)cc1NC1CCOC2(CCCC2)C1.
What is the InChIKey of N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine?
The InChIKey is JKRJSDDKWMPWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-11-3-4-14(18(19)20)13(9-11)17-12-5-8-21-15(10-12)6-1-2-7-15/h3-4,9,12,17H,1-2,5-8,10H2.
What are the key properties of N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine?
N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine has a molecular weight of 355.23 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine is sourced from PubChem (CID 133377759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).