2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile

C14H12Cl2N2 — CID 12951949

IUPAC2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile
SMILESCc1cc(CC#N)c(C)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H12Cl2N2/c1-9-5-11(3-4-17)10(2)18(9)14-7-12(15)6-13(16)8-14/h5-8H,3H2,1-2H3
InChIKeySELLSQFXLRKYDX-UHFFFAOYSA-N
MW279.17 g/mol
LogP4.47
Rot. Bonds2

About 2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile

2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile (PubChem CID 12951949) has the molecular formula C14H12Cl2N2 and a molecular weight of 279.17 g/mol. Its IUPAC name is 2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile
PubChem CID12951949
Molecular FormulaC14H12Cl2N2
Molecular Weight279.17 g/mol
Exact Mass278.04
IUPAC Name2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile
SMILESCc1cc(CC#N)c(C)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H12Cl2N2/c1-9-5-11(3-4-17)10(2)18(9)14-7-12(15)6-13(16)8-14/h5-8H,3H2,1-2H3
InChIKeySELLSQFXLRKYDX-UHFFFAOYSA-N
XLogP4.47
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
The IUPAC name of 2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile (CID 12951949) is 2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile is Cc1cc(CC#N)c(C)n1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
The InChIKey is SELLSQFXLRKYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2/c1-9-5-11(3-4-17)10(2)18(9)14-7-12(15)6-13(16)8-14/h5-8H,3H2,1-2H3.
What are the key properties of 2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile has a molecular weight of 279.17 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile is sourced from PubChem (CID 12951949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).