ethyl 5-acetyl-4-nitropyridine-2-carboxylate

C10H10N2O5 — CID 176632857

IUPACethyl 5-acetyl-4-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(C(C)=O)cn1
InChIInChI=1S/C10H10N2O5/c1-3-17-10(14)8-4-9(12(15)16)7(5-11-8)6(2)13/h4-5H,3H2,1-2H3
InChIKeySJFYBCUQELDLAG-UHFFFAOYSA-N
MW238.20 g/mol
LogP1.37
Rot. Bonds4

About ethyl 5-acetyl-4-nitropyridine-2-carboxylate

ethyl 5-acetyl-4-nitropyridine-2-carboxylate (PubChem CID 176632857) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is ethyl 5-acetyl-4-nitropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-nitropyridine-2-carboxylate
PubChem CID176632857
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Nameethyl 5-acetyl-4-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(C(C)=O)cn1
InChIInChI=1S/C10H10N2O5/c1-3-17-10(14)8-4-9(12(15)16)7(5-11-8)6(2)13/h4-5H,3H2,1-2H3
InChIKeySJFYBCUQELDLAG-UHFFFAOYSA-N
XLogP1.37
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.37
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'}

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Related Compounds

ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 4-chloro-6-nitropyridine-3-carboxylate
CID 133097798
ethyl 4,5-diethylpyridine-2-carboxylate
CID 144863109
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate
CID 133103096
ethyl 2-nitro-4-(2-oxopropyl)benzoate
CID 134645331
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
1-(4-methyl-5-nitro-2-pyridinyl)ethanone
CID 59855834
4-O-ethyl 2-O,5-O-dimethyl pyridine-2,4,5-tricarboxylate
CID 23171065
ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate
CID 134670947
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-nitropyridine-2-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-nitropyridine-2-carboxylate (CID 176632857) is ethyl 5-acetyl-4-nitropyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-nitropyridine-2-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-nitropyridine-2-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])c(C(C)=O)cn1.
What is the InChIKey of ethyl 5-acetyl-4-nitropyridine-2-carboxylate?
The InChIKey is SJFYBCUQELDLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-3-17-10(14)8-4-9(12(15)16)7(5-11-8)6(2)13/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 5-acetyl-4-nitropyridine-2-carboxylate?
ethyl 5-acetyl-4-nitropyridine-2-carboxylate has a molecular weight of 238.20 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-nitropyridine-2-carboxylate is sourced from PubChem (CID 176632857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).