3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene

C14H16BrClN2O — CID 90962808

IUPAC3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESClc1cccc(CN2CCC3(C=C(Br)NO3)CC2)c1
InChIInChI=1S/C14H16BrClN2O/c15-13-9-14(19-17-13)4-6-18(7-5-14)10-11-2-1-3-12(16)8-11/h1-3,8-9,17H,4-7,10H2
InChIKeyNSTOAAJLSJCYBX-UHFFFAOYSA-N
MW343.65 g/mol
LogP3.45
Rot. Bonds2

About 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene

3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (PubChem CID 90962808) has the molecular formula C14H16BrClN2O and a molecular weight of 343.65 g/mol. Its IUPAC name is 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
PubChem CID90962808
Molecular FormulaC14H16BrClN2O
Molecular Weight343.65 g/mol
Exact Mass342.01
IUPAC Name3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESClc1cccc(CN2CCC3(C=C(Br)NO3)CC2)c1
InChIInChI=1S/C14H16BrClN2O/c15-13-9-14(19-17-13)4-6-18(7-5-14)10-11-2-1-3-12(16)8-11/h1-3,8-9,17H,4-7,10H2
InChIKeyNSTOAAJLSJCYBX-UHFFFAOYSA-N
XLogP3.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-Bromo-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58134873
3-Bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58134894
3-Chloro-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90941538
8-Benzyl-3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91070069
3-Bromo-8-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91259742
3-Bromo-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91404172
3-Bromo-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 91558670
4-(Aminomethyl)-1-[(3-chlorophenyl)methyl]piperidin-4-ol
CID 82299026
4-(2-Bromoethoxy)-1-[(3-chlorophenyl)methyl]piperidine
CID 82691393

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The IUPAC name of 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (CID 90962808) is 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is Clc1cccc(CN2CCC3(C=C(Br)NO3)CC2)c1.
What is the InChIKey of 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The InChIKey is NSTOAAJLSJCYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O/c15-13-9-14(19-17-13)4-6-18(7-5-14)10-11-2-1-3-12(16)8-11/h1-3,8-9,17H,4-7,10H2.
What are the key properties of 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene has a molecular weight of 343.65 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-[(3-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is sourced from PubChem (CID 90962808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).