ethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate

C17H16N2O4 — CID 176893549

IUPACethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate
SMILESC=CCN1C(=O)N2c3ccccc3C=CC2(C(=O)OCC)C1=O
InChIInChI=1S/C17H16N2O4/c1-3-11-18-14(20)17(15(21)23-4-2)10-9-12-7-5-6-8-13(12)19(17)16(18)22/h3,5-10H,1,4,11H2,2H3
InChIKeyHUXRRGZQLJTDOJ-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.97
Rot. Bonds4

About ethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate

ethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate (PubChem CID 176893549) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate
PubChem CID176893549
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Nameethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate
SMILESC=CCN1C(=O)N2c3ccccc3C=CC2(C(=O)OCC)C1=O
InChIInChI=1S/C17H16N2O4/c1-3-11-18-14(20)17(15(21)23-4-2)10-9-12-7-5-6-8-13(12)19(17)16(18)22/h3,5-10H,1,4,11H2,2H3
InChIKeyHUXRRGZQLJTDOJ-UHFFFAOYSA-N
XLogP1.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate?
The IUPAC name of ethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate (CID 176893549) is ethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate.
What is the SMILES notation for ethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate?
The canonical SMILES for ethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate is C=CCN1C(=O)N2c3ccccc3C=CC2(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate?
The InChIKey is HUXRRGZQLJTDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-3-11-18-14(20)17(15(21)23-4-2)10-9-12-7-5-6-8-13(12)19(17)16(18)22/h3,5-10H,1,4,11H2,2H3.
What are the key properties of ethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate?
ethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate is sourced from PubChem (CID 176893549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).