2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate

C15H14N2O6 — CID 56975319

IUPAC2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate
SMILESC=CCn1nc(C(=O)OCCO)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C15H14N2O6/c1-2-3-17-10-7-12-11(22-8-23-12)6-9(10)14(19)13(16-17)15(20)21-5-4-18/h2,6-7,18H,1,3-5,8H2
InChIKeyBSCMTUDCXMMFHE-UHFFFAOYSA-N
MW318.29 g/mol
LogP0.46
Rot. Bonds5

About 2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate

2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate (PubChem CID 56975319) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate
PubChem CID56975319
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate
SMILESC=CCn1nc(C(=O)OCCO)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C15H14N2O6/c1-2-3-17-10-7-12-11(22-8-23-12)6-9(10)14(19)13(16-17)15(20)21-5-4-18/h2,6-7,18H,1,3-5,8H2
InChIKeyBSCMTUDCXMMFHE-UHFFFAOYSA-N
XLogP0.46
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one
CID 90992924
4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide
CID 20505050
ethyl 5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26220068
methyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 14852082
2-morpholin-4-ylethyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 15048132
1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone
CID 146415639
ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 88719613
3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000
2-hydroxy-5-prop-2-enyl-1,2,3,4-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 102518945
1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 7887030
cyclohexylmethyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 143573658
(2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid
CID 59906119

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate?
The IUPAC name of 2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate (CID 56975319) is 2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate?
The canonical SMILES for 2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate is C=CCn1nc(C(=O)OCCO)c(=O)c2cc3c(cc21)OCO3.
What is the InChIKey of 2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate?
The InChIKey is BSCMTUDCXMMFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-2-3-17-10-7-12-11(22-8-23-12)6-9(10)14(19)13(16-17)15(20)21-5-4-18/h2,6-7,18H,1,3-5,8H2.
What are the key properties of 2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate?
2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate has a molecular weight of 318.29 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-oxo-1-prop-2-enyl-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate is sourced from PubChem (CID 56975319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).