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

C11H12N2O5 — CID 171868946

IUPAC2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
SMILESNC(=O)C(O)C(O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H12N2O5/c12-11(17)10(16)9(15)5-1-2-7-6(3-5)13-8(14)4-18-7/h1-3,9-10,15-16H,4H2,(H2,12,17)(H,13,14)
InChIKeyKLIYLZKHKYEHET-UHFFFAOYSA-N
MW252.23 g/mol
LogP-1.10
Rot. Bonds3

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

2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide (PubChem CID 171868946) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound Name2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
PubChem CID171868946
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
SMILESNC(=O)C(O)C(O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H12N2O5/c12-11(17)10(16)9(15)5-1-2-7-6(3-5)13-8(14)4-18-7/h1-3,9-10,15-16H,4H2,(H2,12,17)(H,13,14)
InChIKeyKLIYLZKHKYEHET-UHFFFAOYSA-N
XLogP-1.10
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
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-(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
6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 82216259
6-(1-hydroxy-2-piperidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 82216271
methyl 2-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 116964414
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
6-(4-azido-1,2-dihydroxybutyl)-4H-1,4-benzoxazin-3-one
CID 171880248
benzyl N-[2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamate
CID 171856705

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The IUPAC name of 2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide (CID 171868946) is 2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide.
What is the SMILES notation for 2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The canonical SMILES for 2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide is NC(=O)C(O)C(O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The InChIKey is KLIYLZKHKYEHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c12-11(17)10(16)9(15)5-1-2-7-6(3-5)13-8(14)4-18-7/h1-3,9-10,15-16H,4H2,(H2,12,17)(H,13,14).
What are the key properties of 2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide has a molecular weight of 252.23 g/mol, XLogP of -1.10, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 171868946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).