methyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate

C9H6Cl2N2O2 — CID 169206339

IUPACmethyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOC(=O)c1c(Cl)c(Cl)nc2[nH]ccc12
InChIInChI=1S/C9H6Cl2N2O2/c1-15-9(14)5-4-2-3-12-8(4)13-7(11)6(5)10/h2-3H,1H3,(H,12,13)
InChIKeyJUQCPZASTDDLKK-UHFFFAOYSA-N
MW245.06 g/mol
LogP2.66
Rot. Bonds1

About methyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate

methyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 169206339) has the molecular formula C9H6Cl2N2O2 and a molecular weight of 245.06 g/mol. Its IUPAC name is methyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID169206339
Molecular FormulaC9H6Cl2N2O2
Molecular Weight245.06 g/mol
Exact Mass243.98
IUPAC Namemethyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCOC(=O)c1c(Cl)c(Cl)nc2[nH]ccc12
InChIInChI=1S/C9H6Cl2N2O2/c1-15-9(14)5-4-2-3-12-8(4)13-7(11)6(5)10/h2-3H,1H3,(H,12,13)
InChIKeyJUQCPZASTDDLKK-UHFFFAOYSA-N
XLogP2.66
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.06
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloroisoquinoline-4-carboxylate
CID 71748466
6-chloro-4-ethynyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 168948253
methyl 5-chloro-7-(hydroxymethyl)-1H-indole-4-carboxylate
CID 138958458
methyl 5-bromo-1H-indole-4-carboxylate
CID 71045794
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 8-chloro-4-oxo-1H-quinoline-7-carboxylate
CID 24813935
methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate
CID 20703477
methyl 4,6-dichloro-2-[(S)-methylsulfinyl]pyrimidine-5-carboxylate
CID 97114154
methyl 4-(7-chloro-1H-pyrrolo[3,2-c]pyridin-4-yl)benzoate
CID 168938371
methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 50903563
methyl 3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate
CID 134540913
4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 5324414

Frequently Asked Questions

What is the IUPAC name of methyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of methyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate (CID 169206339) is methyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate is COC(=O)c1c(Cl)c(Cl)nc2[nH]ccc12.
What is the InChIKey of methyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is JUQCPZASTDDLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O2/c1-15-9(14)5-4-2-3-12-8(4)13-7(11)6(5)10/h2-3H,1H3,(H,12,13).
What are the key properties of methyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
methyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 245.06 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-dichloro-1H-pyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 169206339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).