8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane

C14H17BrCl2N2O4S — CID 171115289

IUPAC8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESC=CCSC(=C(C(Cl)=C(Cl)Br)[N+](=O)[O-])N1CCC2(CC1)OCCO2
InChIInChI=1S/C14H17BrCl2N2O4S/c1-2-9-24-13(11(19(20)21)10(16)12(15)17)18-5-3-14(4-6-18)22-7-8-23-14/h2H,1,3-9H2
InChIKeyWBCQOKYYUQQCAY-UHFFFAOYSA-N
MW460.18 g/mol
LogP4.23
Rot. Bonds6

About 8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane

8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 171115289) has the molecular formula C14H17BrCl2N2O4S and a molecular weight of 460.18 g/mol. Its IUPAC name is 8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID171115289
Molecular FormulaC14H17BrCl2N2O4S
Molecular Weight460.18 g/mol
Exact Mass457.95
IUPAC Name8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESC=CCSC(=C(C(Cl)=C(Cl)Br)[N+](=O)[O-])N1CCC2(CC1)OCCO2
InChIInChI=1S/C14H17BrCl2N2O4S/c1-2-9-24-13(11(19(20)21)10(16)12(15)17)18-5-3-14(4-6-18)22-7-8-23-14/h2H,1,3-9H2
InChIKeyWBCQOKYYUQQCAY-UHFFFAOYSA-N
XLogP4.23
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.18
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane (CID 171115289) is 8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane is C=CCSC(=C(C(Cl)=C(Cl)Br)[N+](=O)[O-])N1CCC2(CC1)OCCO2.
What is the InChIKey of 8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is WBCQOKYYUQQCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrCl2N2O4S/c1-2-9-24-13(11(19(20)21)10(16)12(15)17)18-5-3-14(4-6-18)22-7-8-23-14/h2H,1,3-9H2.
What are the key properties of 8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane?
8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 460.18 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-3,4-dichloro-2-nitro-1-prop-2-enylsulfanylbuta-1,3-dienyl)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 171115289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).