3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate

C10H5ClN2O4-2 — CID 19977718

IUPAC3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate
SMILESCn1cc(Cl)c2cc(C(=O)[O-])c(C(=O)[O-])nc21
InChIInChI=1S/C10H7ClN2O4/c1-13-3-6(11)4-2-5(9(14)15)7(10(16)17)12-8(4)13/h2-3H,1H3,(H,14,15)(H,16,17)/p-2
InChIKeyIZMZUNOKPUPQRV-UHFFFAOYSA-L
MW252.61 g/mol
LogP-1.05
Rot. Bonds2

About 3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate

3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate (PubChem CID 19977718) has the molecular formula C10H5ClN2O4-2 and a molecular weight of 252.61 g/mol. Its IUPAC name is 3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate.

Molecular Properties

Compound Name3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate
PubChem CID19977718
Molecular FormulaC10H5ClN2O4-2
Molecular Weight252.61 g/mol
Exact Mass251.99
IUPAC Name3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate
SMILESCn1cc(Cl)c2cc(C(=O)[O-])c(C(=O)[O-])nc21
InChIInChI=1S/C10H7ClN2O4/c1-13-3-6(11)4-2-5(9(14)15)7(10(16)17)12-8(4)13/h2-3H,1H3,(H,14,15)(H,16,17)/p-2
InChIKeyIZMZUNOKPUPQRV-UHFFFAOYSA-L
XLogP-1.05
TPSA98.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.61
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate?
The IUPAC name of 3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate (CID 19977718) is 3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate.
What is the SMILES notation for 3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate?
The canonical SMILES for 3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate is Cn1cc(Cl)c2cc(C(=O)[O-])c(C(=O)[O-])nc21.
What is the InChIKey of 3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate?
The InChIKey is IZMZUNOKPUPQRV-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H7ClN2O4/c1-13-3-6(11)4-2-5(9(14)15)7(10(16)17)12-8(4)13/h2-3H,1H3,(H,14,15)(H,16,17)/p-2.
What are the key properties of 3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate?
3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate has a molecular weight of 252.61 g/mol, XLogP of -1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methylpyrrolo[2,3-b]pyridine-5,6-dicarboxylate is sourced from PubChem (CID 19977718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).