benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C16H17NO4 — CID 142501010

IUPACbenzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(O)c(O)cc2CN1.c1ccccc1
InChIInChI=1S/C10H11NO4.C6H6/c12-8-2-5-1-7(10(14)15)11-4-6(5)3-9(8)13;1-2-4-6-5-3-1/h2-3,7,11-13H,1,4H2,(H,14,15);1-6H
InChIKeyIRGDETYFAIQSBG-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.88
Rot. Bonds1

About benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 142501010) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Namebenzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID142501010
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namebenzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(O)c(O)cc2CN1.c1ccccc1
InChIInChI=1S/C10H11NO4.C6H6/c12-8-2-5-1-7(10(14)15)11-4-6(5)3-9(8)13;1-2-4-6-5-3-1/h2-3,7,11-13H,1,4H2,(H,14,15);1-6H
InChIKeyIRGDETYFAIQSBG-UHFFFAOYSA-N
XLogP1.88
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2733173
6,7,8-trihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 13406824
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
(3R)-7-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 18392778
(3R)-6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 86316644
(3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride
CID 118657995
6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 70073886
7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15296734
6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 13406815
6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 72998904
7-hydroxy-2,3-dihydro-1H-indole-2-carboxylic acid
CID 115015319
7-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 13406802

Frequently Asked Questions

What is the IUPAC name of benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 142501010) is benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)C1Cc2cc(O)c(O)cc2CN1.c1ccccc1.
What is the InChIKey of benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is IRGDETYFAIQSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4.C6H6/c12-8-2-5-1-7(10(14)15)11-4-6(5)3-9(8)13;1-2-4-6-5-3-1/h2-3,7,11-13H,1,4H2,(H,14,15);1-6H.
What are the key properties of benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 1.88, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 142501010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).