tert-butyl 2-bromopyrrole-1-carboxylate

C9H12BrNO2 — CID 545437

IUPACtert-butyl 2-bromopyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1Br
InChIInChI=1S/C9H12BrNO2/c1-9(2,3)13-8(12)11-6-4-5-7(11)10/h4-6H,1-3H3
InChIKeyHMQSOVFFDHSOMX-UHFFFAOYSA-N
MW246.10 g/mol
LogP3.03
Rot. Bonds

About tert-butyl 2-bromopyrrole-1-carboxylate

tert-butyl 2-bromopyrrole-1-carboxylate (PubChem CID 545437) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is tert-butyl 2-bromopyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromopyrrole-1-carboxylate
PubChem CID545437
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Nametert-butyl 2-bromopyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1Br
InChIInChI=1S/C9H12BrNO2/c1-9(2,3)13-8(12)11-6-4-5-7(11)10/h4-6H,1-3H3
InChIKeyHMQSOVFFDHSOMX-UHFFFAOYSA-N
XLogP3.03
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromopyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-bromopyrrole-1-carboxylate (CID 545437) is tert-butyl 2-bromopyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-bromopyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-bromopyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1Br.
What is the InChIKey of tert-butyl 2-bromopyrrole-1-carboxylate?
The InChIKey is HMQSOVFFDHSOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-9(2,3)13-8(12)11-6-4-5-7(11)10/h4-6H,1-3H3.
What are the key properties of tert-butyl 2-bromopyrrole-1-carboxylate?
tert-butyl 2-bromopyrrole-1-carboxylate has a molecular weight of 246.10 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromopyrrole-1-carboxylate is sourced from PubChem (CID 545437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).