ethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate

C10H11BrN2O2 — CID 164793532

IUPACethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)C1=C(Br)C2C=CN=CC2N1
InChIInChI=1S/C10H11BrN2O2/c1-2-15-10(14)9-8(11)6-3-4-12-5-7(6)13-9/h3-7,13H,2H2,1H3
InChIKeyVJIIIEPKXDFIMI-UHFFFAOYSA-N
MW271.11 g/mol
LogP1.34
Rot. Bonds2

About ethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate

ethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate (PubChem CID 164793532) has the molecular formula C10H11BrN2O2 and a molecular weight of 271.11 g/mol. Its IUPAC name is ethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
PubChem CID164793532
Molecular FormulaC10H11BrN2O2
Molecular Weight271.11 g/mol
Exact Mass270.00
IUPAC Nameethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)C1=C(Br)C2C=CN=CC2N1
InChIInChI=1S/C10H11BrN2O2/c1-2-15-10(14)9-8(11)6-3-4-12-5-7(6)13-9/h3-7,13H,2H2,1H3
InChIKeyVJIIIEPKXDFIMI-UHFFFAOYSA-N
XLogP1.34
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate (CID 164793532) is ethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate is CCOC(=O)C1=C(Br)C2C=CN=CC2N1.
What is the InChIKey of ethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate?
The InChIKey is VJIIIEPKXDFIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2/c1-2-15-10(14)9-8(11)6-3-4-12-5-7(6)13-9/h3-7,13H,2H2,1H3.
What are the key properties of ethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate?
ethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate has a molecular weight of 271.11 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 164793532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).