1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone

C13H17NO4 — CID 645368

IUPAC1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NC2CC(O)C(O)CO2)cc1
InChIInChI=1S/C13H17NO4/c1-8(15)9-2-4-10(5-3-9)14-13-6-11(16)12(17)7-18-13/h2-5,11-14,16-17H,6-7H2,1H3
InChIKeySQBWBPBOWMPMLI-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.77
Rot. Bonds3

About 1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone

1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone (PubChem CID 645368) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone
PubChem CID645368
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(NC2CC(O)C(O)CO2)cc1
InChIInChI=1S/C13H17NO4/c1-8(15)9-2-4-10(5-3-9)14-13-6-11(16)12(17)7-18-13/h2-5,11-14,16-17H,6-7H2,1H3
InChIKeySQBWBPBOWMPMLI-UHFFFAOYSA-N
XLogP0.77
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone (CID 645368) is 1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone is CC(=O)c1ccc(NC2CC(O)C(O)CO2)cc1.
What is the InChIKey of 1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone?
The InChIKey is SQBWBPBOWMPMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(15)9-2-4-10(5-3-9)14-13-6-11(16)12(17)7-18-13/h2-5,11-14,16-17H,6-7H2,1H3.
What are the key properties of 1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone?
1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone has a molecular weight of 251.28 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,5-dihydroxyoxan-2-yl)amino]phenyl]ethanone is sourced from PubChem (CID 645368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).