6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one

C11H14N2O3 — CID 116909589

IUPAC6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
SMILESCN(C)C(O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H14N2O3/c1-13(2)11(15)7-3-4-9-8(5-7)12-10(14)6-16-9/h3-5,11,15H,6H2,1-2H3,(H,12,14)
InChIKeyHTYBVMNTEJPVTO-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.57
Rot. Bonds2

About 6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one

6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 116909589) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID116909589
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
SMILESCN(C)C(O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H14N2O3/c1-13(2)11(15)7-3-4-9-8(5-7)12-10(14)6-16-9/h3-5,11,15H,6H2,1-2H3,(H,12,14)
InChIKeyHTYBVMNTEJPVTO-UHFFFAOYSA-N
XLogP0.57
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
CID 116908828
6-[hydroxy-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082397
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
6-[hydroxy(1H-pyrazol-5-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 114992868
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61082606
2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 171868946
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
6-[(5-ethylfuran-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 79096366

Frequently Asked Questions

What is the IUPAC name of 6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one (CID 116909589) is 6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one is CN(C)C(O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HTYBVMNTEJPVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-13(2)11(15)7-3-4-9-8(5-7)12-10(14)6-16-9/h3-5,11,15H,6H2,1-2H3,(H,12,14).
What are the key properties of 6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one?
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 222.24 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116909589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).