(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile

C20H16N2 — CID 21375345

IUPAC(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2cccn2-c2ccccc2)cc1
InChIInChI=1S/C20H16N2/c1-16-9-11-17(12-10-16)18(15-21)14-20-8-5-13-22(20)19-6-3-2-4-7-19/h2-14H,1H3/b18-14-
InChIKeyBSYPPNHXAOGERM-JXAWBTAJSA-N
MW284.36 g/mol
LogP4.85
Rot. Bonds3

About (E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile

(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile (PubChem CID 21375345) has the molecular formula C20H16N2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile
PubChem CID21375345
Molecular FormulaC20H16N2
Molecular Weight284.36 g/mol
Exact Mass284.13
IUPAC Name(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile
SMILESCc1ccc(/C(C#N)=C\c2cccn2-c2ccccc2)cc1
InChIInChI=1S/C20H16N2/c1-16-9-11-17(12-10-16)18(15-21)14-20-8-5-13-22(20)19-6-3-2-4-7-19/h2-14H,1H3/b18-14-
InChIKeyBSYPPNHXAOGERM-JXAWBTAJSA-N
XLogP4.85
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.85
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

4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 21375479
(E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375475
(E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 21375350
(Z)-2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 6311458
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile
CID 6110751
3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3604436
3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 2941874
(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 94842960
(E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile
CID 50856412
(E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile
CID 124549591
4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate
CID 7349233
2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 4597635

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile (CID 21375345) is (E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile is Cc1ccc(/C(C#N)=C\c2cccn2-c2ccccc2)cc1.
What is the InChIKey of (E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile?
The InChIKey is BSYPPNHXAOGERM-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H16N2/c1-16-9-11-17(12-10-16)18(15-21)14-20-8-5-13-22(20)19-6-3-2-4-7-19/h2-14H,1H3/b18-14-.
What are the key properties of (E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile?
(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile has a molecular weight of 284.36 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 21375345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).