3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile

C19H12BrClN2 — CID 3337438

IUPAC3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccn1-c1cccc(Br)c1)c1ccccc1Cl
InChIInChI=1S/C19H12BrClN2/c20-15-5-3-6-17(12-15)23-10-4-7-16(23)11-14(13-22)18-8-1-2-9-19(18)21/h1-12H
InChIKeyACLHEXXYZYGVRS-UHFFFAOYSA-N
MW383.68 g/mol
LogP5.96
Rot. Bonds3

About 3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile

3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 3337438) has the molecular formula C19H12BrClN2 and a molecular weight of 383.68 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile
PubChem CID3337438
Molecular FormulaC19H12BrClN2
Molecular Weight383.68 g/mol
Exact Mass381.99
IUPAC Name3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccn1-c1cccc(Br)c1)c1ccccc1Cl
InChIInChI=1S/C19H12BrClN2/c20-15-5-3-6-17(12-15)23-10-4-7-16(23)11-14(13-22)18-8-1-2-9-19(18)21/h1-12H
InChIKeyACLHEXXYZYGVRS-UHFFFAOYSA-N
XLogP5.96
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.68
LogP ≤ 55.96
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

(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile
CID 6110751
2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 4597635
2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3921304
(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
1-[1-(3-bromophenyl)pyrrol-2-yl]-N-(2,3-dichlorophenyl)methanimine
CID 126015515
(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 94842960
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide
CID 126023925
(Z)-2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 6311458
1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea
CID 126015964
(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile
CID 21375345
2-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 696764

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile (CID 3337438) is 3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile is N#CC(=Cc1cccn1-c1cccc(Br)c1)c1ccccc1Cl.
What is the InChIKey of 3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is ACLHEXXYZYGVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN2/c20-15-5-3-6-17(12-15)23-10-4-7-16(23)11-14(13-22)18-8-1-2-9-19(18)21/h1-12H.
What are the key properties of 3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile?
3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 383.68 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3337438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).