ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate

C16H16N2O5 — CID 84570884

IUPACethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2cc([N+](=O)[O-])cc(C)c2=O)cc1
InChIInChI=1S/C16H16N2O5/c1-3-23-16(20)13-6-4-12(5-7-13)9-17-10-14(18(21)22)8-11(2)15(17)19/h4-8,10H,3,9H2,1-2H3
InChIKeyDHRQNVJMINVANN-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.29
Rot. Bonds5

About ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate

ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate (PubChem CID 84570884) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
PubChem CID84570884
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Nameethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2cc([N+](=O)[O-])cc(C)c2=O)cc1
InChIInChI=1S/C16H16N2O5/c1-3-23-16(20)13-6-4-12(5-7-13)9-17-10-14(18(21)22)8-11(2)15(17)19/h4-8,10H,3,9H2,1-2H3
InChIKeyDHRQNVJMINVANN-UHFFFAOYSA-N
XLogP2.29
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570885
4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 84570725
ethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570724
3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
CID 84570882
butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570723
1-[(2,6-dichlorophenyl)methyl]-3-methyl-5-nitropyridin-2-one
CID 84570353
5-nitro-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 36991794
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
CID 172815172
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate?
The IUPAC name of ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate (CID 84570884) is ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate is CCOC(=O)c1ccc(Cn2cc([N+](=O)[O-])cc(C)c2=O)cc1.
What is the InChIKey of ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate?
The InChIKey is DHRQNVJMINVANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-3-23-16(20)13-6-4-12(5-7-13)9-17-10-14(18(21)22)8-11(2)15(17)19/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate?
ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate has a molecular weight of 316.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate is sourced from PubChem (CID 84570884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).