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

C11H12N2O3 — CID 116954205

IUPAC2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
SMILESCNC(C=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H12N2O3/c1-12-9(5-14)7-2-3-10-8(4-7)13-11(15)6-16-10/h2-5,9,12H,6H2,1H3,(H,13,15)
InChIKeyHLHCKWJAQKKIFT-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.48
Rot. Bonds3

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

2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde (PubChem CID 116954205) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde.

Molecular Properties

Compound Name2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
PubChem CID116954205
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
SMILESCNC(C=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H12N2O3/c1-12-9(5-14)7-2-3-10-8(4-7)13-11(15)6-16-10/h2-5,9,12H,6H2,1H3,(H,13,15)
InChIKeyHLHCKWJAQKKIFT-UHFFFAOYSA-N
XLogP0.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116961235
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43486562
6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 116952795
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
6-[(3-fluorophenyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 43486591
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
CID 116908828
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one
CID 114752368

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde?
The IUPAC name of 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde (CID 116954205) is 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde.
What is the SMILES notation for 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde?
The canonical SMILES for 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde is CNC(C=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde?
The InChIKey is HLHCKWJAQKKIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-12-9(5-14)7-2-3-10-8(4-7)13-11(15)6-16-10/h2-5,9,12H,6H2,1H3,(H,13,15).
What are the key properties of 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde?
2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde has a molecular weight of 220.23 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde is sourced from PubChem (CID 116954205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).