(4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium

C7H13BrNO2+ — CID 170075008

IUPAC(4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium
SMILESC=C(CC(Br)OC)O[N+](=C)C
InChIInChI=1S/C7H13BrNO2/c1-6(11-9(2)3)5-7(8)10-4/h7H,1-2,5H2,3-4H3/q+1
InChIKeyBLZNZXURSNJKTJ-UHFFFAOYSA-N
MW223.09 g/mol
LogP1.53
Rot. Bonds5

About (4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium

(4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium (PubChem CID 170075008) has the molecular formula C7H13BrNO2+ and a molecular weight of 223.09 g/mol. Its IUPAC name is (4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium.

Molecular Properties

Compound Name(4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium
PubChem CID170075008
Molecular FormulaC7H13BrNO2+
Molecular Weight223.09 g/mol
Exact Mass222.01
IUPAC Name(4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium
SMILESC=C(CC(Br)OC)O[N+](=C)C
InChIInChI=1S/C7H13BrNO2/c1-6(11-9(2)3)5-7(8)10-4/h7H,1-2,5H2,3-4H3/q+1
InChIKeyBLZNZXURSNJKTJ-UHFFFAOYSA-N
XLogP1.53
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.09
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium?
The IUPAC name of (4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium (CID 170075008) is (4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium.
What is the SMILES notation for (4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium?
The canonical SMILES for (4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium is C=C(CC(Br)OC)O[N+](=C)C.
What is the InChIKey of (4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium?
The InChIKey is BLZNZXURSNJKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrNO2/c1-6(11-9(2)3)5-7(8)10-4/h7H,1-2,5H2,3-4H3/q+1.
What are the key properties of (4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium?
(4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium has a molecular weight of 223.09 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-4-methoxybut-1-en-2-yl)oxy-methyl-methylideneazanium is sourced from PubChem (CID 170075008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).