2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile

C15H15ClN2 — CID 12951933

IUPAC2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile
SMILESCc1ccc(-n2c(C)cc(CC#N)c2C)cc1Cl
InChIInChI=1S/C15H15ClN2/c1-10-4-5-14(9-15(10)16)18-11(2)8-13(6-7-17)12(18)3/h4-5,8-9H,6H2,1-3H3
InChIKeyZIBOFMPQHJDWIY-UHFFFAOYSA-N
MW258.75 g/mol
LogP4.12
Rot. Bonds2

About 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile

2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile (PubChem CID 12951933) has the molecular formula C15H15ClN2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile
PubChem CID12951933
Molecular FormulaC15H15ClN2
Molecular Weight258.75 g/mol
Exact Mass258.09
IUPAC Name2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile
SMILESCc1ccc(-n2c(C)cc(CC#N)c2C)cc1Cl
InChIInChI=1S/C15H15ClN2/c1-10-4-5-14(9-15(10)16)18-11(2)8-13(6-7-17)12(18)3/h4-5,8-9H,6H2,1-3H3
InChIKeyZIBOFMPQHJDWIY-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile
CID 12951949
2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
CID 3039305
2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile
CID 12951998
[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine
CID 20983273
[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanol
CID 900416
1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 974661
1-(3-chloro-4-methylphenyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 646296
3-chloro-4-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazole
CID 63384970
1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 39351516
2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine
CID 39347093
2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile
CID 131590778
3-chloro-4-(3-chloro-4-methylphenyl)-5-propyl-1,2,4-triazole
CID 55184756

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile (CID 12951933) is 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile is Cc1ccc(-n2c(C)cc(CC#N)c2C)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
The InChIKey is ZIBOFMPQHJDWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2/c1-10-4-5-14(9-15(10)16)18-11(2)8-13(6-7-17)12(18)3/h4-5,8-9H,6H2,1-3H3.
What are the key properties of 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile has a molecular weight of 258.75 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile is sourced from PubChem (CID 12951933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).