ethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate

C16H16N2O3 — CID 5399265

IUPACethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate
SMILESCCOC(=O)C1=CN(Cc2ccccc2)/C(=C/N=O)C=C1
InChIInChI=1S/C16H16N2O3/c1-2-21-16(19)14-8-9-15(10-17-20)18(12-14)11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3/b15-10+
InChIKeyWTMDIYWWMOBGAI-XNTDXEJSSA-N
MW284.32 g/mol
LogP3.11
Rot. Bonds5

About ethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate

ethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate (PubChem CID 5399265) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate
PubChem CID5399265
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Nameethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate
SMILESCCOC(=O)C1=CN(Cc2ccccc2)/C(=C/N=O)C=C1
InChIInChI=1S/C16H16N2O3/c1-2-21-16(19)14-8-9-15(10-17-20)18(12-14)11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3/b15-10+
InChIKeyWTMDIYWWMOBGAI-XNTDXEJSSA-N
XLogP3.11
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (E)-3-(1-benzyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate
CID 44202079
methyl 1-methyl-2-phenyl-2H-pyridine-5-carboxylate
CID 338160
ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate
CID 11107610
Methyl 1-benzyl-1,4-dihydropyridine-3-carboxylate
CID 13238685
Benzamacril-isobutyl
CID 54104888
methyl 1-[(Z)-1-(4-fluorophenyl)-2-methylbut-1-enyl]-6-methylidenepyridine-3-carboxylate
CID 143868918
ethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate
CID 165177970
ethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate
CID 176655273
ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate
CID 14386650
methyl 2-phenyl-1-[(1S)-1-phenylethyl]-2H-pyridine-5-carboxylate
CID 46180009
methyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate
CID 53235712
methyl (2R)-1-methyl-2-phenyl-2H-pyridine-5-carboxylate
CID 92267312

Frequently Asked Questions

What is the IUPAC name of ethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate?
The IUPAC name of ethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate (CID 5399265) is ethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate.
What is the SMILES notation for ethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate?
The canonical SMILES for ethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate is CCOC(=O)C1=CN(Cc2ccccc2)/C(=C/N=O)C=C1.
What is the InChIKey of ethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate?
The InChIKey is WTMDIYWWMOBGAI-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-2-21-16(19)14-8-9-15(10-17-20)18(12-14)11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3/b15-10+.
What are the key properties of ethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate?
ethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E)-1-benzyl-6-(nitrosomethylidene)pyridine-3-carboxylate is sourced from PubChem (CID 5399265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).