diethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate

C16H22N2O6 — CID 70660257

IUPACdiethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate
SMILESCCOC(=O)CC(CC)(C(=O)OCC)c1ncc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O6/c1-5-16(15(20)24-7-3,9-13(19)23-6-2)14-12(18(21)22)8-11(4)10-17-14/h8,10H,5-7,9H2,1-4H3
InChIKeyLESRWVLPWPQROP-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.46
Rot. Bonds8

About diethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate

diethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate (PubChem CID 70660257) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is diethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate
PubChem CID70660257
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Namediethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate
SMILESCCOC(=O)CC(CC)(C(=O)OCC)c1ncc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O6/c1-5-16(15(20)24-7-3,9-13(19)23-6-2)14-12(18(21)22)8-11(4)10-17-14/h8,10H,5-7,9H2,1-4H3
InChIKeyLESRWVLPWPQROP-UHFFFAOYSA-N
XLogP2.46
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 2-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetate
CID 66280292
ethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate
CID 155165009
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
2,5-dimethyl-3-nitropyridine
CID 12626468
ethyl 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 121216107
(5-methyl-3-nitro-2-pyridinyl)methanamine;hydrochloride
CID 162421679
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739
(1S)-1-(5-methyl-3-nitro-2-pyridinyl)propan-1-amine
CID 130610698
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate
CID 171011263
N,N-diethyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]acetamide
CID 115658747
ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate
CID 135171907

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate?
The IUPAC name of diethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate (CID 70660257) is diethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate?
The canonical SMILES for diethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate is CCOC(=O)CC(CC)(C(=O)OCC)c1ncc(C)cc1[N+](=O)[O-].
What is the InChIKey of diethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate?
The InChIKey is LESRWVLPWPQROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-5-16(15(20)24-7-3,9-13(19)23-6-2)14-12(18(21)22)8-11(4)10-17-14/h8,10H,5-7,9H2,1-4H3.
What are the key properties of diethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate?
diethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate has a molecular weight of 338.36 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate is sourced from PubChem (CID 70660257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).