(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C16H15NO4 — CID 107724119

IUPAC(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(O)ccc1O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C16H15NO4/c18-12-2-1-10-5-6-17(9-11(10)7-12)16(21)14-8-13(19)3-4-15(14)20/h1-4,7-8,18-20H,5-6,9H2
InChIKeyVVTYOMLHHGMGDJ-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.00
Rot. Bonds1

About (2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 107724119) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID107724119
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(O)ccc1O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C16H15NO4/c18-12-2-1-10-5-6-17(9-11(10)7-12)16(21)14-8-13(19)3-4-15(14)20/h1-4,7-8,18-20H,5-6,9H2
InChIKeyVVTYOMLHHGMGDJ-UHFFFAOYSA-N
XLogP2.00
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone
CID 107721490
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82809173
(5-chloro-2-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115532907
(5-amino-1,3-dihydroisoindol-2-yl)-(2,5-dihydroxyphenyl)methanone
CID 107721484
(3-amino-2-chlorophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115930372
(3-fluoro-4-pyridinyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 64949904
furan-2-yl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47284651
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-1-ylmethanone
CID 78945026
(3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 60962963
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,2-oxazol-5-yl)methanone
CID 61328701
(2,5-dihydroxyphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106314386
(3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 81041263

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 107724119) is (2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(O)ccc1O)N1CCc2ccc(O)cc2C1.
What is the InChIKey of (2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is VVTYOMLHHGMGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-12-2-1-10-5-6-17(9-11(10)7-12)16(21)14-8-13(19)3-4-15(14)20/h1-4,7-8,18-20H,5-6,9H2.
What are the key properties of (2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 285.30 g/mol, XLogP of 2.00, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 107724119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).