4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one

C16H22BrNO2 — CID 65014349

IUPAC4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CC(CBr)C(C)(C)C)C1=O
InChIInChI=1S/C16H22BrNO2/c1-11-15(19)18(10-12(9-17)16(2,3)4)13-7-5-6-8-14(13)20-11/h5-8,11-12H,9-10H2,1-4H3
InChIKeyVKPUNMBWBKETPA-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.86
Rot. Bonds3

About 4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one

4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 65014349) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID65014349
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CC(CBr)C(C)(C)C)C1=O
InChIInChI=1S/C16H22BrNO2/c1-11-15(19)18(10-12(9-17)16(2,3)4)13-7-5-6-8-14(13)20-11/h5-8,11-12H,9-10H2,1-4H3
InChIKeyVKPUNMBWBKETPA-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one (CID 65014349) is 4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccccc2N(CC(CBr)C(C)(C)C)C1=O.
What is the InChIKey of 4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is VKPUNMBWBKETPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11-15(19)18(10-12(9-17)16(2,3)4)13-7-5-6-8-14(13)20-11/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one?
4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 340.26 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 65014349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).