1-benzyl-2-chloro-4-methylpyrrole

C12H12ClN — CID 139840309

IUPAC1-benzyl-2-chloro-4-methylpyrrole
SMILESCc1cc(Cl)n(Cc2ccccc2)c1
InChIInChI=1S/C12H12ClN/c1-10-7-12(13)14(8-10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyMYDLRKGSEJWNDT-UHFFFAOYSA-N
MW205.69 g/mol
LogP3.50
Rot. Bonds2

About 1-benzyl-2-chloro-4-methylpyrrole

1-benzyl-2-chloro-4-methylpyrrole (PubChem CID 139840309) has the molecular formula C12H12ClN and a molecular weight of 205.69 g/mol. Its IUPAC name is 1-benzyl-2-chloro-4-methylpyrrole.

Molecular Properties

Compound Name1-benzyl-2-chloro-4-methylpyrrole
PubChem CID139840309
Molecular FormulaC12H12ClN
Molecular Weight205.69 g/mol
Exact Mass205.07
IUPAC Name1-benzyl-2-chloro-4-methylpyrrole
SMILESCc1cc(Cl)n(Cc2ccccc2)c1
InChIInChI=1S/C12H12ClN/c1-10-7-12(13)14(8-10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyMYDLRKGSEJWNDT-UHFFFAOYSA-N
XLogP3.50
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-5-chloropyrrole-3-carbaldehyde
CID 11085314
2-(1-benzyl-4-methylpyrrol-2-yl)pyridine
CID 86011752
2-benzyl-6-methylisoquinolin-3-one
CID 134912822
1-benzyl-4-[(3-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520187
1-benzyl-5-methylbenzimidazole
CID 12620837
1-benzyl-4-(1-benzylpyrrol-2-yl)-2-methylpyrrole
CID 160626063
1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole
CID 45113945
2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrol-2-yl]pyridine
CID 11208335
1-(1-benzyl-5-methylindol-3-yl)-N,N-dimethylmethanamine
CID 132510883
1-benzyl-5-chloro-2-methylpyrimidin-4-one
CID 145173710
1-benzyl-2-methylpyridin-4-one
CID 154013206
1-benzyl-4-ethyl-2-methylimidazole
CID 156528930

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-chloro-4-methylpyrrole?
The IUPAC name of 1-benzyl-2-chloro-4-methylpyrrole (CID 139840309) is 1-benzyl-2-chloro-4-methylpyrrole.
What is the SMILES notation for 1-benzyl-2-chloro-4-methylpyrrole?
The canonical SMILES for 1-benzyl-2-chloro-4-methylpyrrole is Cc1cc(Cl)n(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-2-chloro-4-methylpyrrole?
The InChIKey is MYDLRKGSEJWNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN/c1-10-7-12(13)14(8-10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of 1-benzyl-2-chloro-4-methylpyrrole?
1-benzyl-2-chloro-4-methylpyrrole has a molecular weight of 205.69 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-chloro-4-methylpyrrole is sourced from PubChem (CID 139840309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).