4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride

C16H15ClN2O2 — CID 90485988

IUPAC4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(C2NCCc3cc(O)c(O)cc32)cc1
InChIInChI=1S/C16H14N2O2.ClH/c17-9-10-1-3-11(4-2-10)16-13-8-15(20)14(19)7-12(13)5-6-18-16;/h1-4,7-8,16,18-20H,5-6H2;1H
InChIKeyQTSXAVKFVXJZFZ-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.63
Rot. Bonds1

About 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride

4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride (PubChem CID 90485988) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride
PubChem CID90485988
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(C2NCCc3cc(O)c(O)cc32)cc1
InChIInChI=1S/C16H14N2O2.ClH/c17-9-10-1-3-11(4-2-10)16-13-8-15(20)14(19)7-12(13)5-6-18-16;/h1-4,7-8,16,18-20H,5-6H2;1H
InChIKeyQTSXAVKFVXJZFZ-UHFFFAOYSA-N
XLogP2.63
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.63
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride?
The IUPAC name of 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride (CID 90485988) is 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride?
The canonical SMILES for 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride is Cl.N#Cc1ccc(C2NCCc3cc(O)c(O)cc32)cc1.
What is the InChIKey of 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride?
The InChIKey is QTSXAVKFVXJZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2.ClH/c17-9-10-1-3-11(4-2-10)16-13-8-15(20)14(19)7-12(13)5-6-18-16;/h1-4,7-8,16,18-20H,5-6H2;1H.
What are the key properties of 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride?
4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride has a molecular weight of 302.76 g/mol, XLogP of 2.63, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)benzonitrile;hydrochloride is sourced from PubChem (CID 90485988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).