[2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate

C14H17NO5 — CID 174682152

IUPAC[2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate
SMILESCC1(C)CC(=O)c2c([nH]cc(C(O)COC=O)c2=O)C1
InChIInChI=1S/C14H17NO5/c1-14(2)3-9-12(10(17)4-14)13(19)8(5-15-9)11(18)6-20-7-16/h5,7,11,18H,3-4,6H2,1-2H3,(H,15,19)
InChIKeyVBGYCTXXAFNPOI-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.74
Rot. Bonds4

About [2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate

[2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate (PubChem CID 174682152) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is [2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate.

Molecular Properties

Compound Name[2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate
PubChem CID174682152
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name[2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate
SMILESCC1(C)CC(=O)c2c([nH]cc(C(O)COC=O)c2=O)C1
InChIInChI=1S/C14H17NO5/c1-14(2)3-9-12(10(17)4-14)13(19)8(5-15-9)11(18)6-20-7-16/h5,7,11,18H,3-4,6H2,1-2H3,(H,15,19)
InChIKeyVBGYCTXXAFNPOI-UHFFFAOYSA-N
XLogP0.74
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate?
The IUPAC name of [2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate (CID 174682152) is [2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate.
What is the SMILES notation for [2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate?
The canonical SMILES for [2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate is CC1(C)CC(=O)c2c([nH]cc(C(O)COC=O)c2=O)C1.
What is the InChIKey of [2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate?
The InChIKey is VBGYCTXXAFNPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-14(2)3-9-12(10(17)4-14)13(19)8(5-15-9)11(18)6-20-7-16/h5,7,11,18H,3-4,6H2,1-2H3,(H,15,19).
What are the key properties of [2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate?
[2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate has a molecular weight of 279.29 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7,7-dimethyl-4,5-dioxo-6,8-dihydro-1H-quinolin-3-yl)-2-hydroxyethyl] formate is sourced from PubChem (CID 174682152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).