methyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate

C11H8ClN3O2 — CID 169206454

IUPACmethyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc2c1ccn2CC#N
InChIInChI=1S/C11H8ClN3O2/c1-17-11(16)8-6-9(12)14-10-7(8)2-4-15(10)5-3-13/h2,4,6H,5H2,1H3
InChIKeyXJRVCHVDPWHKTM-UHFFFAOYSA-N
MW249.66 g/mol
LogP2.00
Rot. Bonds2

About methyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate

methyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 169206454) has the molecular formula C11H8ClN3O2 and a molecular weight of 249.66 g/mol. Its IUPAC name is methyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID169206454
Molecular FormulaC11H8ClN3O2
Molecular Weight249.66 g/mol
Exact Mass249.03
IUPAC Namemethyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc2c1ccn2CC#N
InChIInChI=1S/C11H8ClN3O2/c1-17-11(16)8-6-9(12)14-10-7(8)2-4-15(10)5-3-13/h2,4,6H,5H2,1H3
InChIKeyXJRVCHVDPWHKTM-UHFFFAOYSA-N
XLogP2.00
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 1-but-2-ynyl-6-chloropyrrolo[2,3-b]pyridine-4-carboxylate
CID 169206871
methyl 6-chloro-1-methylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 169206521
methyl 6-chloro-1-(1,1-dioxothietan-3-yl)pyrrolo[2,3-b]pyridine-4-carboxylate
CID 169206614
methyl 2-chloroquinoline-4-carboxylate
CID 5202936
methyl 2-chloro-6-fluoroquinoline-4-carboxylate
CID 50742482
methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate
CID 117319076
tetramethyl pyridine-2,3,5,6-tetracarboxylate
CID 767414
methyl 4-amino-2-(cyanomethyl)benzoate
CID 90165575
methyl 6-chloro-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 171648200
methyl 3-chloropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 102287162
methyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate
CID 4060756
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
CID 131393938

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of methyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate (CID 169206454) is methyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate is COC(=O)c1cc(Cl)nc2c1ccn2CC#N.
What is the InChIKey of methyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is XJRVCHVDPWHKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2/c1-17-11(16)8-6-9(12)14-10-7(8)2-4-15(10)5-3-13/h2,4,6H,5H2,1H3.
What are the key properties of methyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate?
methyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 249.66 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-1-(cyanomethyl)pyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 169206454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).