1-benzyl-2-bromo-3-methylpyrrole

C12H12BrN — CID 139840264

IUPAC1-benzyl-2-bromo-3-methylpyrrole
SMILESCc1ccn(Cc2ccccc2)c1Br
InChIInChI=1S/C12H12BrN/c1-10-7-8-14(12(10)13)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyHWXHWSHPNKBWRG-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.61
Rot. Bonds2

About 1-benzyl-2-bromo-3-methylpyrrole

1-benzyl-2-bromo-3-methylpyrrole (PubChem CID 139840264) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is 1-benzyl-2-bromo-3-methylpyrrole.

Molecular Properties

Compound Name1-benzyl-2-bromo-3-methylpyrrole
PubChem CID139840264
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name1-benzyl-2-bromo-3-methylpyrrole
SMILESCc1ccn(Cc2ccccc2)c1Br
InChIInChI=1S/C12H12BrN/c1-10-7-8-14(12(10)13)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyHWXHWSHPNKBWRG-UHFFFAOYSA-N
XLogP3.61
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 135021751
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CID 154013206
1-benzyl-2,3,4-tribromopyrrole
CID 12713072
1-benzyl-2-methylimidazole
CID 158634472
1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole
CID 12677227
7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidine
CID 129216122
1-benzyl-3-methylindole;ethane
CID 145343697
1-benzyl-2-iodopyrrole
CID 139840262
3-benzyl-5-bromo-6-methylpyrimidin-4-one
CID 66308961
1-benzyl-2-[(2-methylphenyl)methylsulfonylmethyl]imidazole
CID 86989671
3-bromo-1-[(4-methylphenyl)methyl]-4-phenylmethoxypyridin-2-one
CID 10287295
1-benzyl-2-methylsulfanylpyrrole
CID 15638991

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-bromo-3-methylpyrrole?
The IUPAC name of 1-benzyl-2-bromo-3-methylpyrrole (CID 139840264) is 1-benzyl-2-bromo-3-methylpyrrole.
What is the SMILES notation for 1-benzyl-2-bromo-3-methylpyrrole?
The canonical SMILES for 1-benzyl-2-bromo-3-methylpyrrole is Cc1ccn(Cc2ccccc2)c1Br.
What is the InChIKey of 1-benzyl-2-bromo-3-methylpyrrole?
The InChIKey is HWXHWSHPNKBWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN/c1-10-7-8-14(12(10)13)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of 1-benzyl-2-bromo-3-methylpyrrole?
1-benzyl-2-bromo-3-methylpyrrole has a molecular weight of 250.14 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-bromo-3-methylpyrrole is sourced from PubChem (CID 139840264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).