6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

C12H14BrNO3 — CID 23148519

IUPAC6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)COc2ccc(Br)cc21
InChIInChI=1S/C12H14BrNO3/c1-16-6-2-5-14-10-7-9(13)3-4-11(10)17-8-12(14)15/h3-4,7H,2,5-6,8H2,1H3
InChIKeyVDHSREOQFXLTOM-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.21
Rot. Bonds4

About 6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 23148519) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
PubChem CID23148519
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)COc2ccc(Br)cc21
InChIInChI=1S/C12H14BrNO3/c1-16-6-2-5-14-10-7-9(13)3-4-11(10)17-8-12(14)15/h3-4,7H,2,5-6,8H2,1H3
InChIKeyVDHSREOQFXLTOM-UHFFFAOYSA-N
XLogP2.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one (CID 23148519) is 6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is COCCCN1C(=O)COc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is VDHSREOQFXLTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-16-6-2-5-14-10-7-9(13)3-4-11(10)17-8-12(14)15/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one?
6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 300.15 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 23148519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).