tert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate

C14H15BrN2O2 — CID 162419672

IUPACtert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccc(Br)nc1
InChIInChI=1S/C14H15BrN2O2/c1-14(2,3)19-13(18)17-8-4-5-11(17)10-6-7-12(15)16-9-10/h4-9H,1-3H3
InChIKeyNCZJJXVGKSMVLL-UHFFFAOYSA-N
MW323.19 g/mol
LogP4.10
Rot. Bonds1

About tert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate

tert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate (PubChem CID 162419672) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is tert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate
PubChem CID162419672
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Nametert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccc(Br)nc1
InChIInChI=1S/C14H15BrN2O2/c1-14(2,3)19-13(18)17-8-4-5-11(17)10-6-7-12(15)16-9-10/h4-9H,1-3H3
InChIKeyNCZJJXVGKSMVLL-UHFFFAOYSA-N
XLogP4.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate (CID 162419672) is tert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1-c1ccc(Br)nc1.
What is the InChIKey of tert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate?
The InChIKey is NCZJJXVGKSMVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-14(2,3)19-13(18)17-8-4-5-11(17)10-6-7-12(15)16-9-10/h4-9H,1-3H3.
What are the key properties of tert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate?
tert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate has a molecular weight of 323.19 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-bromo-3-pyridinyl)pyrrole-1-carboxylate is sourced from PubChem (CID 162419672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).