3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile

C17H18N2 — CID 3959154

IUPAC3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile
SMILESCCn1c(C)cc(C=C(C#N)c2ccccc2)c1C
InChIInChI=1S/C17H18N2/c1-4-19-13(2)10-16(14(19)3)11-17(12-18)15-8-6-5-7-9-15/h5-11H,4H2,1-3H3
InChIKeyYSBGFBRKNJPJHS-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.19
Rot. Bonds3

About 3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile

3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile (PubChem CID 3959154) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile
PubChem CID3959154
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile
SMILESCCn1c(C)cc(C=C(C#N)c2ccccc2)c1C
InChIInChI=1S/C17H18N2/c1-4-19-13(2)10-16(14(19)3)11-17(12-18)15-8-6-5-7-9-15/h5-11H,4H2,1-3H3
InChIKeyYSBGFBRKNJPJHS-UHFFFAOYSA-N
XLogP4.19
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 98201272
2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 3920528
(E)-2-(3-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 93029338
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 3936351
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
(Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 124928722
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782
(E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 921356
4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25040517
(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
(Z)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 775550

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile?
The IUPAC name of 3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile (CID 3959154) is 3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile?
The canonical SMILES for 3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile is CCn1c(C)cc(C=C(C#N)c2ccccc2)c1C.
What is the InChIKey of 3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile?
The InChIKey is YSBGFBRKNJPJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-4-19-13(2)10-16(14(19)3)11-17(12-18)15-8-6-5-7-9-15/h5-11H,4H2,1-3H3.
What are the key properties of 3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile?
3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile has a molecular weight of 250.34 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 3959154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).