(E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile

C20H13IN2O — CID 142674857

IUPAC(E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccn1-c1ccccc1I)C(=O)c1ccccc1
InChIInChI=1S/C20H13IN2O/c21-18-10-4-5-11-19(18)23-12-6-9-17(23)13-16(14-22)20(24)15-7-2-1-3-8-15/h1-13H/b16-13+
InChIKeyRDMDBVUWCWSCMJ-DTQAZKPQSA-N
MW424.24 g/mol
LogP4.87
Rot. Bonds4

About (E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile

(E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile (PubChem CID 142674857) has the molecular formula C20H13IN2O and a molecular weight of 424.24 g/mol. Its IUPAC name is (E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile
PubChem CID142674857
Molecular FormulaC20H13IN2O
Molecular Weight424.24 g/mol
Exact Mass424.01
IUPAC Name(E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccn1-c1ccccc1I)C(=O)c1ccccc1
InChIInChI=1S/C20H13IN2O/c21-18-10-4-5-11-19(18)23-12-6-9-17(23)13-16(14-22)20(24)15-7-2-1-3-8-15/h1-13H/b16-13+
InChIKeyRDMDBVUWCWSCMJ-DTQAZKPQSA-N
XLogP4.87
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3527060
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
CID 7995075
(Z)-3-amino-2-benzoylprop-2-enenitrile
CID 163298750
2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile
CID 5044481
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
(Z)-2-cyano-3-[1-(4-iodophenyl)pyrrol-2-yl]-N-methylprop-2-enamide
CID 7240384
(E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 21381978
2-benzoyl-3-(4-pyrazol-1-ylphenyl)prop-2-enenitrile
CID 68689114
(Z)-N-(4-bromophenyl)-2-cyano-3-(1-phenylpyrrol-2-yl)prop-2-enamide
CID 94842548

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile (CID 142674857) is (E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile is N#C/C(=C\c1cccn1-c1ccccc1I)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile?
The InChIKey is RDMDBVUWCWSCMJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H13IN2O/c21-18-10-4-5-11-19(18)23-12-6-9-17(23)13-16(14-22)20(24)15-7-2-1-3-8-15/h1-13H/b16-13+.
What are the key properties of (E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile?
(E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile has a molecular weight of 424.24 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-[1-(2-iodophenyl)pyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 142674857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).