6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one

C11H13NO4 — CID 22095461

IUPAC6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(cc(CO)c(O)c2CO)N1
InChIInChI=1S/C11H13NO4/c13-4-6-3-9-7(1-2-10(15)12-9)8(5-14)11(6)16/h3,13-14,16H,1-2,4-5H2,(H,12,15)
InChIKeySJUVFTMYAZSSSA-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.26
Rot. Bonds2

About 6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one

6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 22095461) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one
PubChem CID22095461
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(cc(CO)c(O)c2CO)N1
InChIInChI=1S/C11H13NO4/c13-4-6-3-9-7(1-2-10(15)12-9)8(5-14)11(6)16/h3,13-14,16H,1-2,4-5H2,(H,12,15)
InChIKeySJUVFTMYAZSSSA-UHFFFAOYSA-N
XLogP0.26
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one
CID 84655921
5-hydroxy-7-methyl-3,4-dihydro-1H-quinolin-2-one
CID 155040320
1,3,5,7-tetrakis(hydroxymethyl)naphthalene-2,6-diol
CID 70371735
5-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
CID 10877685
5,7-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 82213232
7-(aminomethyl)-5-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 145472330
7-iodo-1,3,4,6-tetrahydro-1,6-naphthyridine-2,5-dione
CID 169149189
5-hydroxy-6,8-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 15650363
6-bromo-5,7-difluoro-3,4-dihydro-1H-quinolin-2-one
CID 176884703
7-ethyl-6-iodo-3,4-dihydro-1H-quinolin-2-one
CID 145283835
5,7-bis(trifluoromethyl)-3,4-dihydro-1H-quinolin-2-one
CID 82213230
6-(3-hydroxyprop-1-enyl)-3,4-dihydro-1H-quinolin-2-one
CID 169453981

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one (CID 22095461) is 6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(cc(CO)c(O)c2CO)N1.
What is the InChIKey of 6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is SJUVFTMYAZSSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c13-4-6-3-9-7(1-2-10(15)12-9)8(5-14)11(6)16/h3,13-14,16H,1-2,4-5H2,(H,12,15).
What are the key properties of 6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one?
6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 223.23 g/mol, XLogP of 0.26, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5,7-bis(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 22095461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).