6-(2,3-dihydroxypropylamino)chromen-4-one

C12H13NO4 — CID 168596544

IUPAC6-(2,3-dihydroxypropylamino)chromen-4-one
SMILESO=c1ccoc2ccc(NCC(O)CO)cc12
InChIInChI=1S/C12H13NO4/c14-7-9(15)6-13-8-1-2-12-10(5-8)11(16)3-4-17-12/h1-5,9,13-15H,6-7H2
InChIKeyJJXPAVBQURRYRS-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.56
Rot. Bonds4

About 6-(2,3-dihydroxypropylamino)chromen-4-one

6-(2,3-dihydroxypropylamino)chromen-4-one (PubChem CID 168596544) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 6-(2,3-dihydroxypropylamino)chromen-4-one.

Molecular Properties

Compound Name6-(2,3-dihydroxypropylamino)chromen-4-one
PubChem CID168596544
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name6-(2,3-dihydroxypropylamino)chromen-4-one
SMILESO=c1ccoc2ccc(NCC(O)CO)cc12
InChIInChI=1S/C12H13NO4/c14-7-9(15)6-13-8-1-2-12-10(5-8)11(16)3-4-17-12/h1-5,9,13-15H,6-7H2
InChIKeyJJXPAVBQURRYRS-UHFFFAOYSA-N
XLogP0.56
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroxypropylamino)chromen-4-one?
The IUPAC name of 6-(2,3-dihydroxypropylamino)chromen-4-one (CID 168596544) is 6-(2,3-dihydroxypropylamino)chromen-4-one.
What is the SMILES notation for 6-(2,3-dihydroxypropylamino)chromen-4-one?
The canonical SMILES for 6-(2,3-dihydroxypropylamino)chromen-4-one is O=c1ccoc2ccc(NCC(O)CO)cc12.
What is the InChIKey of 6-(2,3-dihydroxypropylamino)chromen-4-one?
The InChIKey is JJXPAVBQURRYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-7-9(15)6-13-8-1-2-12-10(5-8)11(16)3-4-17-12/h1-5,9,13-15H,6-7H2.
What are the key properties of 6-(2,3-dihydroxypropylamino)chromen-4-one?
6-(2,3-dihydroxypropylamino)chromen-4-one has a molecular weight of 235.24 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroxypropylamino)chromen-4-one is sourced from PubChem (CID 168596544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).