(E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile

C20H15BrN2 — CID 50856412

IUPAC(E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile
SMILESCc1ccc(/C=C(/C#N)c2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C20H15BrN2/c1-15-7-12-20(23(15)19-5-3-2-4-6-19)13-17(14-22)16-8-10-18(21)11-9-16/h2-13H,1H3/b17-13-
InChIKeyFSNPASNOFDQHAT-LGMDPLHJSA-N
MW363.26 g/mol
LogP5.61
Rot. Bonds3

About (E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile

(E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile (PubChem CID 50856412) has the molecular formula C20H15BrN2 and a molecular weight of 363.26 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile
PubChem CID50856412
Molecular FormulaC20H15BrN2
Molecular Weight363.26 g/mol
Exact Mass362.04
IUPAC Name(E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile
SMILESCc1ccc(/C=C(/C#N)c2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C20H15BrN2/c1-15-7-12-20(23(15)19-5-3-2-4-6-19)13-17(14-22)16-8-10-18(21)11-9-16/h2-13H,1H3/b17-13-
InChIKeyFSNPASNOFDQHAT-LGMDPLHJSA-N
XLogP5.61
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.26
LogP ≤ 55.61
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

3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile
CID 157252511
(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile
CID 21375345
(E)-2-(3-chlorophenyl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]prop-2-enenitrile
CID 50856552
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile
CID 6110751
(Z)-3-(5-methyl-1-phenylpyrrol-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 50856320
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782
2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 3920528
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
(E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 2243420
(Z)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 2243419

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile (CID 50856412) is (E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile is Cc1ccc(/C=C(/C#N)c2ccc(Br)cc2)n1-c1ccccc1.
What is the InChIKey of (E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile?
The InChIKey is FSNPASNOFDQHAT-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H15BrN2/c1-15-7-12-20(23(15)19-5-3-2-4-6-19)13-17(14-22)16-8-10-18(21)11-9-16/h2-13H,1H3/b17-13-.
What are the key properties of (E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile?
(E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile has a molecular weight of 363.26 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)-3-(5-methyl-1-phenylpyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 50856412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).