(4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide

C16H22BrNO2 — CID 68947286

IUPAC(4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide
SMILESBr.C=CCN1CCC[C@@H]2CC3C(=CC=C(O)C3O)C=C21
InChIInChI=1S/C16H21NO2.BrH/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)19;/h2,5-6,10,12-13,16,18-19H,1,3-4,7-9H2;1H/t12-,13?,16?;/m1./s1
InChIKeyNKDPGQVATXANTH-PQOVVKKBSA-N
MW340.26 g/mol
LogP3.11
Rot. Bonds2

About (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide

(4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide (PubChem CID 68947286) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide.

Molecular Properties

Compound Name(4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide
PubChem CID68947286
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name(4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide
SMILESBr.C=CCN1CCC[C@@H]2CC3C(=CC=C(O)C3O)C=C21
InChIInChI=1S/C16H21NO2.BrH/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)19;/h2,5-6,10,12-13,16,18-19H,1,3-4,7-9H2;1H/t12-,13?,16?;/m1./s1
InChIKeyNKDPGQVATXANTH-PQOVVKKBSA-N
XLogP3.11
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide?
The IUPAC name of (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide (CID 68947286) is (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide.
What is the SMILES notation for (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide?
The canonical SMILES for (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide is Br.C=CCN1CCC[C@@H]2CC3C(=CC=C(O)C3O)C=C21.
What is the InChIKey of (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide?
The InChIKey is NKDPGQVATXANTH-PQOVVKKBSA-N. The full InChI is InChI=1S/C16H21NO2.BrH/c1-2-7-17-8-3-4-12-9-13-11(10-14(12)17)5-6-15(18)16(13)19;/h2,5-6,10,12-13,16,18-19H,1,3-4,7-9H2;1H/t12-,13?,16?;/m1./s1.
What are the key properties of (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide?
(4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide has a molecular weight of 340.26 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-prop-2-enyl-3,4,4a,5,5a,6-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide is sourced from PubChem (CID 68947286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).