2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde

C10H9NO3 — CID 130015202

IUPAC2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
SMILESO=CCc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C10H9NO3/c12-4-3-7-1-2-8-9(5-7)14-6-10(13)11-8/h1-2,4-5H,3,6H2,(H,11,13)
InChIKeyRMIFRPJVWWPYNQ-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.76
Rot. Bonds2

About 2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde

2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde (PubChem CID 130015202) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
PubChem CID130015202
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde
SMILESO=CCc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C10H9NO3/c12-4-3-7-1-2-8-9(5-7)14-6-10(13)11-8/h1-2,4-5H,3,6H2,(H,11,13)
InChIKeyRMIFRPJVWWPYNQ-UHFFFAOYSA-N
XLogP0.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
7-(2-sulfanylethyl)-4H-1,4-benzoxazin-3-one
CID 116994736
7-(2-chloroethyl)-4H-1,4-benzoxazin-3-one
CID 116994731
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]methanesulfonamide
CID 110738564
2-(2-oxo-1,3-dihydroindol-5-yl)acetaldehyde
CID 116927299
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
(2S)-2-amino-2-methyl-3-(3-oxo-4H-1,4-benzoxazin-7-yl)propanoic acid
CID 22800839
7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 168924982
7-(morpholin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 116994745
7-[(4-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24867130
7-prop-2-enoxy-4H-1,4-benzoxazin-3-one
CID 19067995
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110746360

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde?
The IUPAC name of 2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde (CID 130015202) is 2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde.
What is the SMILES notation for 2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde?
The canonical SMILES for 2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde is O=CCc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of 2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde?
The InChIKey is RMIFRPJVWWPYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c12-4-3-7-1-2-8-9(5-7)14-6-10(13)11-8/h1-2,4-5H,3,6H2,(H,11,13).
What are the key properties of 2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde?
2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde has a molecular weight of 191.19 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4H-1,4-benzoxazin-7-yl)acetaldehyde is sourced from PubChem (CID 130015202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).