5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C9H10ClNO2 — CID 71743943

IUPAC5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(c(Cl)c1O)CCNC2
InChIInChI=1S/C9H10ClNO2/c10-8-6-1-2-11-4-5(6)3-7(12)9(8)13/h3,11-13H,1-2,4H2
InChIKeyNKEQVZVUWFUCDA-UHFFFAOYSA-N
MW199.64 g/mol
LogP1.40
Rot. Bonds

About 5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol

5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 71743943) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID71743943
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(c(Cl)c1O)CCNC2
InChIInChI=1S/C9H10ClNO2/c10-8-6-1-2-11-4-5(6)3-7(12)9(8)13/h3,11-13H,1-2,4H2
InChIKeyNKEQVZVUWFUCDA-UHFFFAOYSA-N
XLogP1.40
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 71743943) is 5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Oc1cc2c(c(Cl)c1O)CCNC2.
What is the InChIKey of 5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is NKEQVZVUWFUCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c10-8-6-1-2-11-4-5(6)3-7(12)9(8)13/h3,11-13H,1-2,4H2.
What are the key properties of 5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 199.64 g/mol, XLogP of 1.40, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 71743943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).