(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile

C16H10INO — CID 21381998

IUPAC(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(I)c1)C(=O)c1ccccc1
InChIInChI=1S/C16H10INO/c17-15-8-4-5-12(10-15)9-14(11-18)16(19)13-6-2-1-3-7-13/h1-10H/b14-9+
InChIKeyXASGODOUDKGHSL-NTEUORMPSA-N
MW359.17 g/mol
LogP4.08
Rot. Bonds3

About (E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile

(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile (PubChem CID 21381998) has the molecular formula C16H10INO and a molecular weight of 359.17 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
PubChem CID21381998
Molecular FormulaC16H10INO
Molecular Weight359.17 g/mol
Exact Mass358.98
IUPAC Name(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(I)c1)C(=O)c1ccccc1
InChIInChI=1S/C16H10INO/c17-15-8-4-5-12(10-15)9-14(11-18)16(19)13-6-2-1-3-7-13/h1-10H/b14-9+
InChIKeyXASGODOUDKGHSL-NTEUORMPSA-N
XLogP4.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
(Z)-2-(3-iodobenzoyl)but-2-enenitrile
CID 58200810
(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
CID 21381885
2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
CID 76888719
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360
[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate
CID 94844498
(E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 21381978
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile
CID 5044481

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile (CID 21381998) is (E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile is N#C/C(=C\c1cccc(I)c1)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile?
The InChIKey is XASGODOUDKGHSL-NTEUORMPSA-N. The full InChI is InChI=1S/C16H10INO/c17-15-8-4-5-12(10-15)9-14(11-18)16(19)13-6-2-1-3-7-13/h1-10H/b14-9+.
What are the key properties of (E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile?
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile has a molecular weight of 359.17 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile is sourced from PubChem (CID 21381998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).