1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate

C20H22N2O7 — CID 174672586

IUPAC1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)Oc1cccn(-c2c(C)cc([N+](=O)[O-])cc2C)c1=O
InChIInChI=1S/C20H22N2O7/c1-5-15(19(24)28-6-2)20(25)29-16-8-7-9-21(18(16)23)17-12(3)10-14(22(26)27)11-13(17)4/h7-11,15H,5-6H2,1-4H3
InChIKeyGAFFUNJGBZJFSZ-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.86
Rot. Bonds7

About 1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate

1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate (PubChem CID 174672586) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is 1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate
PubChem CID174672586
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)Oc1cccn(-c2c(C)cc([N+](=O)[O-])cc2C)c1=O
InChIInChI=1S/C20H22N2O7/c1-5-15(19(24)28-6-2)20(25)29-16-8-7-9-21(18(16)23)17-12(3)10-14(22(26)27)11-13(17)4/h7-11,15H,5-6H2,1-4H3
InChIKeyGAFFUNJGBZJFSZ-UHFFFAOYSA-N
XLogP2.86
TPSA117.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate with MolForge

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Related Compounds

1-(2,6-dimethyl-4-nitrophenyl)pyridin-2-one
CID 174684212
1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate
CID 66887203
1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate
CID 170923141
methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate
CID 84573279
1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate
CID 174398828
methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)-2-phenylacetate
CID 84570450
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
ethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570724
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
2-(3-nitro-2-oxo-1-pyridinyl)butanoic acid
CID 57008515

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate?
The IUPAC name of 1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate (CID 174672586) is 1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate.
What is the SMILES notation for 1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate?
The canonical SMILES for 1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)Oc1cccn(-c2c(C)cc([N+](=O)[O-])cc2C)c1=O.
What is the InChIKey of 1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate?
The InChIKey is GAFFUNJGBZJFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-5-15(19(24)28-6-2)20(25)29-16-8-7-9-21(18(16)23)17-12(3)10-14(22(26)27)11-13(17)4/h7-11,15H,5-6H2,1-4H3.
What are the key properties of 1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate?
1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate has a molecular weight of 402.40 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[1-(2,6-dimethyl-4-nitrophenyl)-2-oxo-3-pyridinyl] 3-O-ethyl 2-ethylpropanedioate is sourced from PubChem (CID 174672586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).