4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide

C21H18BrNO2 — CID 25033659

IUPAC4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide
SMILESBr.Oc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1O
InChIInChI=1S/C21H17NO2.BrH/c23-20-7-5-16(13-21(20)24)15-4-6-19-17(12-15)2-1-3-18(19)14-8-10-22-11-9-14;/h3-13,23-24H,1-2H2;1H
InChIKeyJMBWJWVAQBXXJN-UHFFFAOYSA-N
MW396.28 g/mol
LogP5.12
Rot. Bonds2

About 4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide

4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide (PubChem CID 25033659) has the molecular formula C21H18BrNO2 and a molecular weight of 396.28 g/mol. Its IUPAC name is 4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide.

Molecular Properties

Compound Name4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide
PubChem CID25033659
Molecular FormulaC21H18BrNO2
Molecular Weight396.28 g/mol
Exact Mass395.05
IUPAC Name4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide
SMILESBr.Oc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1O
InChIInChI=1S/C21H17NO2.BrH/c23-20-7-5-16(13-21(20)24)15-4-6-19-17(12-15)2-1-3-18(19)14-8-10-22-11-9-14;/h3-13,23-24H,1-2H2;1H
InChIKeyJMBWJWVAQBXXJN-UHFFFAOYSA-N
XLogP5.12
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.12
H-Bond Donors ≤ 52
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 4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide?
The IUPAC name of 4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide (CID 25033659) is 4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide.
What is the SMILES notation for 4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide?
The canonical SMILES for 4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide is Br.Oc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1O.
What is the InChIKey of 4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide?
The InChIKey is JMBWJWVAQBXXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2.BrH/c23-20-7-5-16(13-21(20)24)15-4-6-19-17(12-15)2-1-3-18(19)14-8-10-22-11-9-14;/h3-13,23-24H,1-2H2;1H.
What are the key properties of 4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide?
4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide has a molecular weight of 396.28 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-pyridin-4-yl-7,8-dihydronaphthalen-2-yl)benzene-1,2-diol;hydrobromide is sourced from PubChem (CID 25033659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).