1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one

C14H18BrNO3 — CID 54037156

IUPAC1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one
SMILESCON=Cc1ccc(OC(Br)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H18BrNO3/c1-14(2,3)12(17)13(15)19-11-7-5-10(6-8-11)9-16-18-4/h5-9,13H,1-4H3
InChIKeyLJTWIEROVBSTME-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.38
Rot. Bonds5

About 1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one

1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one (PubChem CID 54037156) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one
PubChem CID54037156
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one
SMILESCON=Cc1ccc(OC(Br)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H18BrNO3/c1-14(2,3)12(17)13(15)19-11-7-5-10(6-8-11)9-16-18-4/h5-9,13H,1-4H3
InChIKeyLJTWIEROVBSTME-UHFFFAOYSA-N
XLogP3.38
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one (CID 54037156) is 1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one is CON=Cc1ccc(OC(Br)C(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one?
The InChIKey is LJTWIEROVBSTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-14(2,3)12(17)13(15)19-11-7-5-10(6-8-11)9-16-18-4/h5-9,13H,1-4H3.
What are the key properties of 1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one?
1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one has a molecular weight of 328.21 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[4-(methoxyiminomethyl)phenoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 54037156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).