4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate

C20H12BrN2O2- — CID 7349233

IUPAC4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate
SMILESN#C/C(=C/c1cccn1-c1ccc(C(=O)[O-])cc1)c1cccc(Br)c1
InChIInChI=1S/C20H13BrN2O2/c21-17-4-1-3-15(11-17)16(13-22)12-19-5-2-10-23(19)18-8-6-14(7-9-18)20(24)25/h1-12H,(H,24,25)/p-1/b16-12-
InChIKeyVMRBATIHDRFQQZ-VBKFSLOCSA-M
MW392.23 g/mol
LogP3.67
Rot. Bonds4

About 4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate

4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate (PubChem CID 7349233) has the molecular formula C20H12BrN2O2- and a molecular weight of 392.23 g/mol. Its IUPAC name is 4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Name4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate
PubChem CID7349233
Molecular FormulaC20H12BrN2O2-
Molecular Weight392.23 g/mol
Exact Mass391.01
IUPAC Name4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate
SMILESN#C/C(=C/c1cccn1-c1ccc(C(=O)[O-])cc1)c1cccc(Br)c1
InChIInChI=1S/C20H13BrN2O2/c21-17-4-1-3-15(11-17)16(13-22)12-19-5-2-10-23(19)18-8-6-14(7-9-18)20(24)25/h1-12H,(H,24,25)/p-1/b16-12-
InChIKeyVMRBATIHDRFQQZ-VBKFSLOCSA-M
XLogP3.67
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 94842960
(Z)-2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 6311458
potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate
CID 67046107
4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 21375479
3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 2941874
3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3337438
3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 124549381
3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3604436
(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile
CID 21375345
(E)-3-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375475
(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 4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate?
The IUPAC name of 4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate (CID 7349233) is 4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for 4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate?
The canonical SMILES for 4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate is N#C/C(=C/c1cccn1-c1ccc(C(=O)[O-])cc1)c1cccc(Br)c1.
What is the InChIKey of 4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate?
The InChIKey is VMRBATIHDRFQQZ-VBKFSLOCSA-M. The full InChI is InChI=1S/C20H13BrN2O2/c21-17-4-1-3-15(11-17)16(13-22)12-19-5-2-10-23(19)18-8-6-14(7-9-18)20(24)25/h1-12H,(H,24,25)/p-1/b16-12-.
What are the key properties of 4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate?
4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate has a molecular weight of 392.23 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 7349233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).