N-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide

C14H16BrN3O3 — CID 82865640

IUPACN-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(Br)c1)C1CC12CCNCC2
InChIInChI=1S/C14H16BrN3O3/c15-11-7-9(1-2-12(11)18(20)21)17-13(19)10-8-14(10)3-5-16-6-4-14/h1-2,7,10,16H,3-6,8H2,(H,17,19)
InChIKeyDPZDEIJMQBZXDY-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.69
Rot. Bonds3

About N-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide

N-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 82865640) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is N-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID82865640
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC NameN-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(Br)c1)C1CC12CCNCC2
InChIInChI=1S/C14H16BrN3O3/c15-11-7-9(1-2-12(11)18(20)21)17-13(19)10-8-14(10)3-5-16-6-4-14/h1-2,7,10,16H,3-6,8H2,(H,17,19)
InChIKeyDPZDEIJMQBZXDY-UHFFFAOYSA-N
XLogP2.69
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.69
H-Bond Donors ≤ 52
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

N-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 82864837
(3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide
CID 97338451
N-(3-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 82864392
6-(3-bromo-4-nitroanilino)-6-oxohexanoic acid
CID 82861673
(2S)-N-(4-pyrazol-1-ylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 124701403
N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 166418599
(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide
CID 82864467
N-(4-bromo-3-nitrophenyl)-3-piperidin-4-ylpropanamide
CID 79758410
N-(3-chloro-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 82864846
3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
CID 82862275
N-(3-bromo-4-nitrophenyl)-2-methylsulfanylacetamide
CID 75446808
N-(3-bromo-4-nitrophenyl)-5-hydroxypentanamide
CID 82865508

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 82865640) is N-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide is O=C(Nc1ccc([N+](=O)[O-])c(Br)c1)C1CC12CCNCC2.
What is the InChIKey of N-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is DPZDEIJMQBZXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c15-11-7-9(1-2-12(11)18(20)21)17-13(19)10-8-14(10)3-5-16-6-4-14/h1-2,7,10,16H,3-6,8H2,(H,17,19).
What are the key properties of N-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide?
N-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 354.20 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 82865640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).