6-(3-amino-1,2-dihydroxypropyl)chromen-4-one

C12H13NO4 — CID 170828751

IUPAC6-(3-amino-1,2-dihydroxypropyl)chromen-4-one
SMILESNCC(O)C(O)c1ccc2occc(=O)c2c1
InChIInChI=1S/C12H13NO4/c13-6-10(15)12(16)7-1-2-11-8(5-7)9(14)3-4-17-11/h1-5,10,12,15-16H,6,13H2
InChIKeyOTNWCDLMMRXEIB-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.15
Rot. Bonds3

About 6-(3-amino-1,2-dihydroxypropyl)chromen-4-one

6-(3-amino-1,2-dihydroxypropyl)chromen-4-one (PubChem CID 170828751) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 6-(3-amino-1,2-dihydroxypropyl)chromen-4-one.

Molecular Properties

Compound Name6-(3-amino-1,2-dihydroxypropyl)chromen-4-one
PubChem CID170828751
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name6-(3-amino-1,2-dihydroxypropyl)chromen-4-one
SMILESNCC(O)C(O)c1ccc2occc(=O)c2c1
InChIInChI=1S/C12H13NO4/c13-6-10(15)12(16)7-1-2-11-8(5-7)9(14)3-4-17-11/h1-5,10,12,15-16H,6,13H2
InChIKeyOTNWCDLMMRXEIB-UHFFFAOYSA-N
XLogP0.15
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate
CID 170822664
6-methylchromen-4-one
CID 594810
6-(2,3-dihydroxypropylamino)chromen-4-one
CID 168596544
1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol
CID 171860132
6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid
CID 171893018
4-oxochromene-6-carboxylate
CID 86688023
4-oxochromene-6-sulfonamide
CID 15074154
3-amino-1-(3-chloro-4-methylphenyl)propane-1,2-diol
CID 170827605
3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
CID 170827885
6-[1-[(1-methylcyclobutyl)amino]ethyl]chromen-4-one
CID 175871436
N-(3-aminopropyl)-N-(2-methylpropyl)-4-oxochromene-6-sulfonamide
CID 89093773
4-amino-1-dibenzofuran-2-ylbutane-1,2-diol
CID 171882248

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-1,2-dihydroxypropyl)chromen-4-one?
The IUPAC name of 6-(3-amino-1,2-dihydroxypropyl)chromen-4-one (CID 170828751) is 6-(3-amino-1,2-dihydroxypropyl)chromen-4-one.
What is the SMILES notation for 6-(3-amino-1,2-dihydroxypropyl)chromen-4-one?
The canonical SMILES for 6-(3-amino-1,2-dihydroxypropyl)chromen-4-one is NCC(O)C(O)c1ccc2occc(=O)c2c1.
What is the InChIKey of 6-(3-amino-1,2-dihydroxypropyl)chromen-4-one?
The InChIKey is OTNWCDLMMRXEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c13-6-10(15)12(16)7-1-2-11-8(5-7)9(14)3-4-17-11/h1-5,10,12,15-16H,6,13H2.
What are the key properties of 6-(3-amino-1,2-dihydroxypropyl)chromen-4-one?
6-(3-amino-1,2-dihydroxypropyl)chromen-4-one has a molecular weight of 235.24 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-1,2-dihydroxypropyl)chromen-4-one is sourced from PubChem (CID 170828751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).