(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile

C19H13BrN2 — CID 6110751

IUPAC(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1cccn1-c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C19H13BrN2/c20-17-8-4-9-19(13-17)22-11-5-10-18(22)12-16(14-21)15-6-2-1-3-7-15/h1-13H/b16-12+
InChIKeyPRPQJHRYPXSHPZ-FOWTUZBSSA-N
MW349.23 g/mol
LogP5.30
Rot. Bonds3

About (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile

(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile (PubChem CID 6110751) has the molecular formula C19H13BrN2 and a molecular weight of 349.23 g/mol. Its IUPAC name is (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile
PubChem CID6110751
Molecular FormulaC19H13BrN2
Molecular Weight349.23 g/mol
Exact Mass348.03
IUPAC Name(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1cccn1-c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C19H13BrN2/c20-17-8-4-9-19(13-17)22-11-5-10-18(22)12-16(14-21)15-6-2-1-3-7-15/h1-13H/b16-12+
InChIKeyPRPQJHRYPXSHPZ-FOWTUZBSSA-N
XLogP5.30
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.23
LogP ≤ 55.30
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-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3337438
4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate
CID 7349233
(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile
CID 21375345
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
3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 6297944
3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 124549381
(Z)-2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 6311458
(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)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide
CID 126023925
(E)-2-naphthalen-2-yl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 124551275

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile (CID 6110751) is (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile is N#C/C(=C\c1cccn1-c1cccc(Br)c1)c1ccccc1.
What is the InChIKey of (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile?
The InChIKey is PRPQJHRYPXSHPZ-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H13BrN2/c20-17-8-4-9-19(13-17)22-11-5-10-18(22)12-16(14-21)15-6-2-1-3-7-15/h1-13H/b16-12+.
What are the key properties of (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile?
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile has a molecular weight of 349.23 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 6110751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).