(6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide

C19H20BrNO2 — CID 11957524

IUPAC(6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide
SMILESBr.C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIInChI=1S/C19H19NO2.BrH/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14;/h2-7,15,21-22H,1,8-11H2;1H/t15-;/m1./s1
InChIKeyLRQIVCBYMGMPLT-XFULWGLBSA-N
MW374.28 g/mol
LogP3.98
Rot. Bonds2

About (6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide

(6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide (PubChem CID 11957524) has the molecular formula C19H20BrNO2 and a molecular weight of 374.28 g/mol. Its IUPAC name is (6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide.

Molecular Properties

Compound Name(6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide
PubChem CID11957524
Molecular FormulaC19H20BrNO2
Molecular Weight374.28 g/mol
Exact Mass373.07
IUPAC Name(6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide
SMILESBr.C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIInChI=1S/C19H19NO2.BrH/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14;/h2-7,15,21-22H,1,8-11H2;1H/t15-;/m1./s1
InChIKeyLRQIVCBYMGMPLT-XFULWGLBSA-N
XLogP3.98
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.98
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide?
The IUPAC name of (6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide (CID 11957524) is (6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide.
What is the SMILES notation for (6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide?
The canonical SMILES for (6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide is Br.C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.
What is the InChIKey of (6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide?
The InChIKey is LRQIVCBYMGMPLT-XFULWGLBSA-N. The full InChI is InChI=1S/C19H19NO2.BrH/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14;/h2-7,15,21-22H,1,8-11H2;1H/t15-;/m1./s1.
What are the key properties of (6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide?
(6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide has a molecular weight of 374.28 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrobromide is sourced from PubChem (CID 11957524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).