2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde

C10H8BrNO3 — CID 62024846

IUPAC2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
SMILESO=CCN1C(=O)COc2ccc(Br)cc21
InChIInChI=1S/C10H8BrNO3/c11-7-1-2-9-8(5-7)12(3-4-13)10(14)6-15-9/h1-2,4-5H,3,6H2
InChIKeyPKSWTVGLGUFJSD-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.37
Rot. Bonds2

About 2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde

2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde (PubChem CID 62024846) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
PubChem CID62024846
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
SMILESO=CCN1C(=O)COc2ccc(Br)cc21
InChIInChI=1S/C10H8BrNO3/c11-7-1-2-9-8(5-7)12(3-4-13)10(14)6-15-9/h1-2,4-5H,3,6H2
InChIKeyPKSWTVGLGUFJSD-UHFFFAOYSA-N
XLogP1.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
CID 43153008
6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23148519
6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one
CID 63628396
6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one
CID 107507687
4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one
CID 79251552
6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one
CID 43153006
5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile
CID 65257426
5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid
CID 62269572
3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
CID 63640204
6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one
CID 117007506

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde?
The IUPAC name of 2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde (CID 62024846) is 2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde.
What is the SMILES notation for 2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde?
The canonical SMILES for 2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde is O=CCN1C(=O)COc2ccc(Br)cc21.
What is the InChIKey of 2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde?
The InChIKey is PKSWTVGLGUFJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c11-7-1-2-9-8(5-7)12(3-4-13)10(14)6-15-9/h1-2,4-5H,3,6H2.
What are the key properties of 2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde?
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde has a molecular weight of 270.08 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde is sourced from PubChem (CID 62024846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).