2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile

C15H16N2O — CID 116834320

IUPAC2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile
SMILESCOc1cc(C)c(C)cc1C(C#N)c1cc[nH]c1
InChIInChI=1S/C15H16N2O/c1-10-6-13(15(18-3)7-11(10)2)14(8-16)12-4-5-17-9-12/h4-7,9,14,17H,1-3H3
InChIKeyZIKDXKVAAXXXEN-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.30
Rot. Bonds3

About 2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile

2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile (PubChem CID 116834320) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile
PubChem CID116834320
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile
SMILESCOc1cc(C)c(C)cc1C(C#N)c1cc[nH]c1
InChIInChI=1S/C15H16N2O/c1-10-6-13(15(18-3)7-11(10)2)14(8-16)12-4-5-17-9-12/h4-7,9,14,17H,1-3H3
InChIKeyZIKDXKVAAXXXEN-UHFFFAOYSA-N
XLogP3.30
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-2-methoxy-4-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile
CID 116834334
2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile
CID 116834335
2-(2,4-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile
CID 116834301
2-(dimethylamino)-3-(2-methoxy-4,5-dimethylphenyl)butanenitrile
CID 82086283
2-(1H-pyrrol-3-yl)butanenitrile
CID 116834273
2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile
CID 116833262
amino-(2-methoxy-4,5-dimethylphenyl)methanethiol
CID 116939456
2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833483
2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile
CID 116960538
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile
CID 116853795
(3,4-dimethylphenyl)-(1H-pyrrol-3-yl)methanol
CID 63749459
2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile
CID 116851070

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile?
The IUPAC name of 2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile (CID 116834320) is 2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile.
What is the SMILES notation for 2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile?
The canonical SMILES for 2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile is COc1cc(C)c(C)cc1C(C#N)c1cc[nH]c1.
What is the InChIKey of 2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile?
The InChIKey is ZIKDXKVAAXXXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-10-6-13(15(18-3)7-11(10)2)14(8-16)12-4-5-17-9-12/h4-7,9,14,17H,1-3H3.
What are the key properties of 2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile?
2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile has a molecular weight of 240.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile is sourced from PubChem (CID 116834320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).