3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide

C15H17BrN2O — CID 110642005

IUPAC3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide
SMILESCc1cc(CNC(=O)c2cccc(Br)c2)c(C)n1C
InChIInChI=1S/C15H17BrN2O/c1-10-7-13(11(2)18(10)3)9-17-15(19)12-5-4-6-14(16)8-12/h4-8H,9H2,1-3H3,(H,17,19)
InChIKeyPBVXJJJJWFJYFC-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.33
Rot. Bonds3

About 3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide

3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide (PubChem CID 110642005) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide
PubChem CID110642005
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide
SMILESCc1cc(CNC(=O)c2cccc(Br)c2)c(C)n1C
InChIInChI=1S/C15H17BrN2O/c1-10-7-13(11(2)18(10)3)9-17-15(19)12-5-4-6-14(16)8-12/h4-8H,9H2,1-3H3,(H,17,19)
InChIKeyPBVXJJJJWFJYFC-UHFFFAOYSA-N
XLogP3.33
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110642046
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3-bromo-N-[2-(2,6-diethylanilino)-2-oxoethyl]benzamide
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CID 62693100

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide?
The IUPAC name of 3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide (CID 110642005) is 3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide is Cc1cc(CNC(=O)c2cccc(Br)c2)c(C)n1C.
What is the InChIKey of 3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide?
The InChIKey is PBVXJJJJWFJYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-10-7-13(11(2)18(10)3)9-17-15(19)12-5-4-6-14(16)8-12/h4-8H,9H2,1-3H3,(H,17,19).
What are the key properties of 3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide?
3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide has a molecular weight of 321.22 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide is sourced from PubChem (CID 110642005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).