1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol

C19H17NO3 — CID 88602693

IUPAC1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol
SMILESC#CCc1c(O)cc2c3c1-c1c(ccc(O)c1O)CC3NCC2
InChIInChI=1S/C19H17NO3/c1-2-3-12-15(22)9-11-6-7-20-13-8-10-4-5-14(21)19(23)17(10)18(12)16(11)13/h1,4-5,9,13,20-23H,3,6-8H2
InChIKeyZNTOWKSHAWMOEX-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.39
Rot. Bonds1

About 1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol

1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol (PubChem CID 88602693) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol.

Molecular Properties

Compound Name1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol
PubChem CID88602693
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol
SMILESC#CCc1c(O)cc2c3c1-c1c(ccc(O)c1O)CC3NCC2
InChIInChI=1S/C19H17NO3/c1-2-3-12-15(22)9-11-6-7-20-13-8-10-4-5-14(21)19(23)17(10)18(12)16(11)13/h1,4-5,9,13,20-23H,3,6-8H2
InChIKeyZNTOWKSHAWMOEX-UHFFFAOYSA-N
XLogP2.39
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol?
The IUPAC name of 1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol (CID 88602693) is 1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol.
What is the SMILES notation for 1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol?
The canonical SMILES for 1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol is C#CCc1c(O)cc2c3c1-c1c(ccc(O)c1O)CC3NCC2.
What is the InChIKey of 1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol?
The InChIKey is ZNTOWKSHAWMOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-2-3-12-15(22)9-11-6-7-20-13-8-10-4-5-14(21)19(23)17(10)18(12)16(11)13/h1,4-5,9,13,20-23H,3,6-8H2.
What are the key properties of 1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol?
1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol has a molecular weight of 307.35 g/mol, XLogP of 2.39, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol is sourced from PubChem (CID 88602693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).