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

C10H9NO3 — CID 91313215

IUPAC2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
SMILESO=CCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H9NO3/c12-4-3-7-1-2-9-8(5-7)11-10(13)6-14-9/h1-2,4-5H,3,6H2,(H,11,13)
InChIKeyHRZOLQIZWOMHJQ-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.76
Rot. Bonds2

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

2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde (PubChem CID 91313215) 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-6-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
PubChem CID91313215
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
SMILESO=CCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H9NO3/c12-4-3-7-1-2-9-8(5-7)11-10(13)6-14-9/h1-2,4-5H,3,6H2,(H,11,13)
InChIKeyHRZOLQIZWOMHJQ-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-7-yl)acetaldehyde
CID 130015202
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
6-[(2,2,3,3-tetrafluoropropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 106289450
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
CID 103075743
6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 116924741
6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 115227033
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde?
The IUPAC name of 2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde (CID 91313215) is 2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde.
What is the SMILES notation for 2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde?
The canonical SMILES for 2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde is O=CCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde?
The InChIKey is HRZOLQIZWOMHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c12-4-3-7-1-2-9-8(5-7)11-10(13)6-14-9/h1-2,4-5H,3,6H2,(H,11,13).
What are the key properties of 2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde?
2-(3-oxo-4H-1,4-benzoxazin-6-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-6-yl)acetaldehyde is sourced from PubChem (CID 91313215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).