ethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C16H16N2O7 — CID 2863955

IUPACethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H16N2O7/c1-3-23-16(20)15-8(2)17-14(19)5-10(15)9-4-12-13(25-7-24-12)6-11(9)18(21)22/h4,6,10H,3,5,7H2,1-2H3,(H,17,19)
InChIKeyONSVDTZWFKUWJX-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.76
Rot. Bonds4

About ethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

ethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 2863955) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is ethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID2863955
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Nameethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H16N2O7/c1-3-23-16(20)15-8(2)17-14(19)5-10(15)9-4-12-13(25-7-24-12)6-11(9)18(21)22/h4,6,10H,3,5,7H2,1-2H3,(H,17,19)
InChIKeyONSVDTZWFKUWJX-UHFFFAOYSA-N
XLogP1.76
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 2863955) is ethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of ethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is ONSVDTZWFKUWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7/c1-3-23-16(20)15-8(2)17-14(19)5-10(15)9-4-12-13(25-7-24-12)6-11(9)18(21)22/h4,6,10H,3,5,7H2,1-2H3,(H,17,19).
What are the key properties of ethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
ethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 348.31 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 2863955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).