3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide

C11H15BrN2O2 — CID 10517372

IUPAC3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide
SMILESCC(C)(C)NC(=O)n1ccc(C(=O)CBr)c1
InChIInChI=1S/C11H15BrN2O2/c1-11(2,3)13-10(16)14-5-4-8(7-14)9(15)6-12/h4-5,7H,6H2,1-3H3,(H,13,16)
InChIKeyCGBUKHWBOTVVOS-UHFFFAOYSA-N
MW287.16 g/mol
LogP2.42
Rot. Bonds2

About 3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide

3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide (PubChem CID 10517372) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide.

Molecular Properties

Compound Name3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide
PubChem CID10517372
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide
SMILESCC(C)(C)NC(=O)n1ccc(C(=O)CBr)c1
InChIInChI=1S/C11H15BrN2O2/c1-11(2,3)13-10(16)14-5-4-8(7-14)9(15)6-12/h4-5,7H,6H2,1-3H3,(H,13,16)
InChIKeyCGBUKHWBOTVVOS-UHFFFAOYSA-N
XLogP2.42
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide?
The IUPAC name of 3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide (CID 10517372) is 3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide.
What is the SMILES notation for 3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide?
The canonical SMILES for 3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide is CC(C)(C)NC(=O)n1ccc(C(=O)CBr)c1.
What is the InChIKey of 3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide?
The InChIKey is CGBUKHWBOTVVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-11(2,3)13-10(16)14-5-4-8(7-14)9(15)6-12/h4-5,7H,6H2,1-3H3,(H,13,16).
What are the key properties of 3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide?
3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide has a molecular weight of 287.16 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoacetyl)-N-tert-butylpyrrole-1-carboxamide is sourced from PubChem (CID 10517372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).