3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol

C13H16N2O2+2 — CID 78578218

IUPAC3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol
SMILESC=CC[n+]1c(O)[n+](CC)c(O)c2ccccc21
InChIInChI=1S/C13H14N2O2/c1-3-9-15-11-8-6-5-7-10(11)12(16)14(4-2)13(15)17/h3,5-8H,1,4,9H2,2H3/p+2
InChIKeyPUSOVKKFQLMQNL-UHFFFAOYSA-P
MW232.28 g/mol
LogP1.03
Rot. Bonds3

About 3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol

3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol (PubChem CID 78578218) has the molecular formula C13H16N2O2+2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol.

Molecular Properties

Compound Name3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol
PubChem CID78578218
Molecular FormulaC13H16N2O2+2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol
SMILESC=CC[n+]1c(O)[n+](CC)c(O)c2ccccc21
InChIInChI=1S/C13H14N2O2/c1-3-9-15-11-8-6-5-7-10(11)12(16)14(4-2)13(15)17/h3,5-8H,1,4,9H2,2H3/p+2
InChIKeyPUSOVKKFQLMQNL-UHFFFAOYSA-P
XLogP1.03
TPSA48.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol?
The IUPAC name of 3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol (CID 78578218) is 3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol.
What is the SMILES notation for 3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol?
The canonical SMILES for 3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol is C=CC[n+]1c(O)[n+](CC)c(O)c2ccccc21.
What is the InChIKey of 3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol?
The InChIKey is PUSOVKKFQLMQNL-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H14N2O2/c1-3-9-15-11-8-6-5-7-10(11)12(16)14(4-2)13(15)17/h3,5-8H,1,4,9H2,2H3/p+2.
What are the key properties of 3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol?
3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol has a molecular weight of 232.28 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-prop-2-enylquinazoline-1,3-diium-2,4-diol is sourced from PubChem (CID 78578218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).