ethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

C10H11ClN2O2 — CID 66995010

IUPACethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)N1Cc2nccc(Cl)c2C1
InChIInChI=1S/C10H11ClN2O2/c1-2-15-10(14)13-5-7-8(11)3-4-12-9(7)6-13/h3-4H,2,5-6H2,1H3
InChIKeyPKQNBUQDQPMAKZ-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.21
Rot. Bonds1

About ethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

ethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 66995010) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is ethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID66995010
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Nameethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)N1Cc2nccc(Cl)c2C1
InChIInChI=1S/C10H11ClN2O2/c1-2-15-10(14)13-5-7-8(11)3-4-12-9(7)6-13/h3-4H,2,5-6H2,1H3
InChIKeyPKQNBUQDQPMAKZ-UHFFFAOYSA-N
XLogP2.21
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 66995010) is ethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is CCOC(=O)N1Cc2nccc(Cl)c2C1.
What is the InChIKey of ethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is PKQNBUQDQPMAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c1-2-15-10(14)13-5-7-8(11)3-4-12-9(7)6-13/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
ethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 226.66 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 66995010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).