methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate

C12H11N3O2 — CID 116984118

IUPACmethyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate
SMILESCOC(=O)c1nc(CCC#N)n2ccccc12
InChIInChI=1S/C12H11N3O2/c1-17-12(16)11-9-5-2-3-8-15(9)10(14-11)6-4-7-13/h2-3,5,8H,4,6H2,1H3
InChIKeyXDKADSQBRCGBNC-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.58
Rot. Bonds3

About methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate

methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate (PubChem CID 116984118) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate
PubChem CID116984118
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Namemethyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate
SMILESCOC(=O)c1nc(CCC#N)n2ccccc12
InChIInChI=1S/C12H11N3O2/c1-17-12(16)11-9-5-2-3-8-15(9)10(14-11)6-4-7-13/h2-3,5,8H,4,6H2,1H3
InChIKeyXDKADSQBRCGBNC-UHFFFAOYSA-N
XLogP1.58
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-amino-3-methylbutyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 116984091
2-(1-methoxycarbonylimidazo[1,5-a]pyridin-3-yl)acetic acid
CID 117253360
methyl 3-(2-hydroxypropyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 117252766
3-O-ethyl 1-O-methyl imidazo[1,5-a]pyridine-1,3-dicarboxylate
CID 116984154
methyl 3-(1-hydroxybutan-2-yl)imidazo[1,5-a]pyridine-1-carboxylate
CID 116984145
3-(3-oxobutyl)imidazo[1,5-a]pyridine-1-carboxylic acid
CID 116984046
3-(2-chloroethyl)imidazo[1,5-a]pyridine-1-carboxylic acid
CID 116984026
2-methoxyethyl 3-methylimidazo[1,5-a]pyridine-1-carboxylate
CID 56795161
3-ethyl-N-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide
CID 110674602
methyl 3-ethylimidazo[1,5-a]pyridine-1-carboximidate
CID 112757360
3-(1-methoxycarbonyl-7-methylimidazo[1,5-a]pyridin-3-yl)propanoic acid
CID 117254518
methyl 1-(3-cyanopropyl)indazole-3-carboxylate
CID 68892890

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate?
The IUPAC name of methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate (CID 116984118) is methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate.
What is the SMILES notation for methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate?
The canonical SMILES for methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate is COC(=O)c1nc(CCC#N)n2ccccc12.
What is the InChIKey of methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate?
The InChIKey is XDKADSQBRCGBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-17-12(16)11-9-5-2-3-8-15(9)10(14-11)6-4-7-13/h2-3,5,8H,4,6H2,1H3.
What are the key properties of methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate?
methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate has a molecular weight of 229.24 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyanoethyl)imidazo[1,5-a]pyridine-1-carboxylate is sourced from PubChem (CID 116984118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).