(1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C15H14N2O4 — CID 7047650

IUPAC(1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESO=[N+]([O-])c1cccc([C@H]2NCCc3cc(O)c(O)cc32)c1
InChIInChI=1S/C15H14N2O4/c18-13-7-9-4-5-16-15(12(9)8-14(13)19)10-2-1-3-11(6-10)17(20)21/h1-3,6-8,15-16,18-19H,4-5H2/t15-/m1/s1
InChIKeyJQLGBBVWEKHBEC-OAHLLOKOSA-N
MW286.29 g/mol
LogP2.24
Rot. Bonds2

About (1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol

(1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 7047650) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is (1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name(1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID7047650
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name(1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESO=[N+]([O-])c1cccc([C@H]2NCCc3cc(O)c(O)cc32)c1
InChIInChI=1S/C15H14N2O4/c18-13-7-9-4-5-16-15(12(9)8-14(13)19)10-2-1-3-11(6-10)17(20)21/h1-3,6-8,15-16,18-19H,4-5H2/t15-/m1/s1
InChIKeyJQLGBBVWEKHBEC-OAHLLOKOSA-N
XLogP2.24
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672624
6-(3-nitrophenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3918709
(1S)-1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 27108865
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol
CID 3091754
1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 5172171
1-(2-amino-5-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10788933
1-(2-aminophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10502104
1-(2,4-dinitrophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 155541048
1-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3939481
2-(3-nitrophenyl)-1-phenylimidazolidine
CID 100951360
(1R)-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol chloride
CID 139056228
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of (1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 7047650) is (1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for (1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for (1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is O=[N+]([O-])c1cccc([C@H]2NCCc3cc(O)c(O)cc32)c1.
What is the InChIKey of (1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is JQLGBBVWEKHBEC-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-13-7-9-4-5-16-15(12(9)8-14(13)19)10-2-1-3-11(6-10)17(20)21/h1-3,6-8,15-16,18-19H,4-5H2/t15-/m1/s1.
What are the key properties of (1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
(1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 286.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 7047650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).