1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C16H16N2O5 — CID 10495597

IUPAC1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESO=[N+]([O-])c1cc(CC2NCCc3cc(O)c(O)cc32)ccc1O
InChIInChI=1S/C16H16N2O5/c19-14-2-1-9(6-13(14)18(22)23)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17,19-21H,3-5H2
InChIKeyXIMNZXWVJOZOQW-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.14
Rot. Bonds3

About 1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 10495597) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID10495597
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESO=[N+]([O-])c1cc(CC2NCCc3cc(O)c(O)cc32)ccc1O
InChIInChI=1S/C16H16N2O5/c19-14-2-1-9(6-13(14)18(22)23)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17,19-21H,3-5H2
InChIKeyXIMNZXWVJOZOQW-UHFFFAOYSA-N
XLogP2.14
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 10495597) is 1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is O=[N+]([O-])c1cc(CC2NCCc3cc(O)c(O)cc32)ccc1O.
What is the InChIKey of 1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is XIMNZXWVJOZOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c19-14-2-1-9(6-13(14)18(22)23)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17,19-21H,3-5H2.
What are the key properties of 1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 316.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-3-nitrophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 10495597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).