3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile

C15H15ClN2 — CID 102670379

IUPAC3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile
SMILESCc1cn(Cc2ccc(C#N)cc2Cl)c(C)c1C
InChIInChI=1S/C15H15ClN2/c1-10-8-18(12(3)11(10)2)9-14-5-4-13(7-17)6-15(14)16/h4-6,8H,9H2,1-3H3
InChIKeyBVCWUESTVMZKRK-UHFFFAOYSA-N
MW258.75 g/mol
LogP3.99
Rot. Bonds2

About 3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile

3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile (PubChem CID 102670379) has the molecular formula C15H15ClN2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile
PubChem CID102670379
Molecular FormulaC15H15ClN2
Molecular Weight258.75 g/mol
Exact Mass258.09
IUPAC Name3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile
SMILESCc1cn(Cc2ccc(C#N)cc2Cl)c(C)c1C
InChIInChI=1S/C15H15ClN2/c1-10-8-18(12(3)11(10)2)9-14-5-4-13(7-17)6-15(14)16/h4-6,8H,9H2,1-3H3
InChIKeyBVCWUESTVMZKRK-UHFFFAOYSA-N
XLogP3.99
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile
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3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
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ethyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrole-2-carboxylate
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3-chloro-4-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile (CID 102670379) is 3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile is Cc1cn(Cc2ccc(C#N)cc2Cl)c(C)c1C.
What is the InChIKey of 3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile?
The InChIKey is BVCWUESTVMZKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2/c1-10-8-18(12(3)11(10)2)9-14-5-4-13(7-17)6-15(14)16/h4-6,8H,9H2,1-3H3.
What are the key properties of 3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile?
3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile has a molecular weight of 258.75 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,3,4-trimethylpyrrol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102670379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).