2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C11H9ClN2O2 — CID 166367559

IUPAC2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=C(Cl)COC(=O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C11H9ClN2O2/c1-7(12)6-16-11(15)9-4-8-2-3-13-10(8)14-5-9/h2-5H,1,6H2,(H,13,14)
InChIKeyPHJGBVYTFZDCGX-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.47
Rot. Bonds3

About 2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate

2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 166367559) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID166367559
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=C(Cl)COC(=O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C11H9ClN2O2/c1-7(12)6-16-11(15)9-4-8-2-3-13-10(8)14-5-9/h2-5H,1,6H2,(H,13,14)
InChIKeyPHJGBVYTFZDCGX-UHFFFAOYSA-N
XLogP2.47
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of 2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 166367559) is 2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for 2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for 2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C=C(Cl)COC(=O)c1cnc2[nH]ccc2c1.
What is the InChIKey of 2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is PHJGBVYTFZDCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-7(12)6-16-11(15)9-4-8-2-3-13-10(8)14-5-9/h2-5H,1,6H2,(H,13,14).
What are the key properties of 2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 236.66 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroprop-2-enyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 166367559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).