methyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate

C11H13N3O3 — CID 101352770

IUPACmethyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C=C(C(=O)N(C)C)C=C[C@H]1C#N
InChIInChI=1S/C11H13N3O3/c1-13(2)10(15)8-4-5-9(6-12)14(7-8)11(16)17-3/h4-5,7,9H,1-3H3/t9-/m0/s1
InChIKeyXCWDWEXBEUNPGD-VIFPVBQESA-N
MW235.24 g/mol
LogP0.49
Rot. Bonds1

About methyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate

methyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate (PubChem CID 101352770) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate
PubChem CID101352770
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Namemethyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1C=C(C(=O)N(C)C)C=C[C@H]1C#N
InChIInChI=1S/C11H13N3O3/c1-13(2)10(15)8-4-5-9(6-12)14(7-8)11(16)17-3/h4-5,7,9H,1-3H3/t9-/m0/s1
InChIKeyXCWDWEXBEUNPGD-VIFPVBQESA-N
XLogP0.49
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-formyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382564
1-(cyanomethyl)-N,N-dimethyl-6-oxopyridine-3-carboxamide
CID 23048997
Methyl 5-cyano-6-oxo-1-(propan-2-yl)-1,6-dihydropyridine-3-carboxylate
CID 67236043
2,2-dimethylpropyl (2S)-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
CID 101352772
ethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
CID 122225385

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate?
The IUPAC name of methyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate (CID 101352770) is methyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate is COC(=O)N1C=C(C(=O)N(C)C)C=C[C@H]1C#N.
What is the InChIKey of methyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate?
The InChIKey is XCWDWEXBEUNPGD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13N3O3/c1-13(2)10(15)8-4-5-9(6-12)14(7-8)11(16)17-3/h4-5,7,9H,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate?
methyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate is sourced from PubChem (CID 101352770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).