(4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate

C16H11ClN4O2 — CID 167766080

IUPAC(4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate
SMILESCn1cnc2cc(C(=O)OCc3ccc(Cl)cc3C#N)cnc21
InChIInChI=1S/C16H11ClN4O2/c1-21-9-20-14-5-12(7-19-15(14)21)16(22)23-8-10-2-3-13(17)4-11(10)6-18/h2-5,7,9H,8H2,1H3
InChIKeyFDOORIAGFHUWIA-UHFFFAOYSA-N
MW326.74 g/mol
LogP2.85
Rot. Bonds3

About (4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate

(4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate (PubChem CID 167766080) has the molecular formula C16H11ClN4O2 and a molecular weight of 326.74 g/mol. Its IUPAC name is (4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate
PubChem CID167766080
Molecular FormulaC16H11ClN4O2
Molecular Weight326.74 g/mol
Exact Mass326.06
IUPAC Name(4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate
SMILESCn1cnc2cc(C(=O)OCc3ccc(Cl)cc3C#N)cnc21
InChIInChI=1S/C16H11ClN4O2/c1-21-9-20-14-5-12(7-19-15(14)21)16(22)23-8-10-2-3-13(17)4-11(10)6-18/h2-5,7,9H,8H2,1H3
InChIKeyFDOORIAGFHUWIA-UHFFFAOYSA-N
XLogP2.85
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of (4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate (CID 167766080) is (4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for (4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for (4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate is Cn1cnc2cc(C(=O)OCc3ccc(Cl)cc3C#N)cnc21.
What is the InChIKey of (4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate?
The InChIKey is FDOORIAGFHUWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O2/c1-21-9-20-14-5-12(7-19-15(14)21)16(22)23-8-10-2-3-13(17)4-11(10)6-18/h2-5,7,9H,8H2,1H3.
What are the key properties of (4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate?
(4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate has a molecular weight of 326.74 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-cyanophenyl)methyl 3-methylimidazo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 167766080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).