6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one

C10H12N2O3 — CID 66514510

IUPAC6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
SMILESN[C@H](CO)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H12N2O3/c11-7(4-13)6-1-2-9-8(3-6)12-10(14)5-15-9/h1-3,7,13H,4-5,11H2,(H,12,14)/t7-/m1/s1
InChIKeyMQXKYWGWSARYHE-SSDOTTSWSA-N
MW208.22 g/mol
LogP0.01
Rot. Bonds2

About 6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one

6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 66514510) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
PubChem CID66514510
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
SMILESN[C@H](CO)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H12N2O3/c11-7(4-13)6-1-2-9-8(3-6)12-10(14)5-15-9/h1-3,7,13H,4-5,11H2,(H,12,14)/t7-/m1/s1
InChIKeyMQXKYWGWSARYHE-SSDOTTSWSA-N
XLogP0.01
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116851248
6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one
CID 43165330
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one
CID 79660883
2-amino-3-hydroxy-N-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 115179746
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
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(cyclooctyl)methyl]-4H-1,4-benzoxazin-3-one
CID 65018254
methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 116964414
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one (CID 66514510) is 6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one is N[C@H](CO)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is MQXKYWGWSARYHE-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12N2O3/c11-7(4-13)6-1-2-9-8(3-6)12-10(14)5-15-9/h1-3,7,13H,4-5,11H2,(H,12,14)/t7-/m1/s1.
What are the key properties of 6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one?
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 208.22 g/mol, XLogP of 0.01, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 66514510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).