3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile

C21H16BrN3O2 — CID 3959421

IUPAC3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C21H16BrN3O2/c1-14-9-17(15(2)24(14)20-7-4-6-19(22)12-20)10-18(13-23)16-5-3-8-21(11-16)25(26)27/h3-12H,1-2H3
InChIKeyZUEBPUQZKZQSAT-UHFFFAOYSA-N
MW422.28 g/mol
LogP5.83
Rot. Bonds4

About 3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile

3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 3959421) has the molecular formula C21H16BrN3O2 and a molecular weight of 422.28 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID3959421
Molecular FormulaC21H16BrN3O2
Molecular Weight422.28 g/mol
Exact Mass421.04
IUPAC Name3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C21H16BrN3O2/c1-14-9-17(15(2)24(14)20-7-4-6-19(22)12-20)10-18(13-23)16-5-3-8-21(11-16)25(26)27/h3-12H,1-2H3
InChIKeyZUEBPUQZKZQSAT-UHFFFAOYSA-N
XLogP5.83
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 775550
3-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4202721
4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 124583955
3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile
CID 124549347
3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2963878
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2951580
(Z)-3-(5-bromo-2-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 1259672
ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126224032
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3589626
(Z)-2-cyano-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352638

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile (CID 3959421) is 3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile is Cc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of 3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is ZUEBPUQZKZQSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2/c1-14-9-17(15(2)24(14)20-7-4-6-19(22)12-20)10-18(13-23)16-5-3-8-21(11-16)25(26)27/h3-12H,1-2H3.
What are the key properties of 3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile?
3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 422.28 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 3959421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).