(Z)-2-(3-iodobenzoyl)but-2-enenitrile

C11H8INO — CID 58200810

IUPAC(Z)-2-(3-iodobenzoyl)but-2-enenitrile
SMILESC/C=C(/C#N)C(=O)c1cccc(I)c1
InChIInChI=1S/C11H8INO/c1-2-8(7-13)11(14)9-4-3-5-10(12)6-9/h2-6H,1H3/b8-2-
InChIKeyHYRJOXRXDGUIDM-WAPJZHGLSA-N
MW297.10 g/mol
LogP2.94
Rot. Bonds2

About (Z)-2-(3-iodobenzoyl)but-2-enenitrile

(Z)-2-(3-iodobenzoyl)but-2-enenitrile (PubChem CID 58200810) has the molecular formula C11H8INO and a molecular weight of 297.10 g/mol. Its IUPAC name is (Z)-2-(3-iodobenzoyl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3-iodobenzoyl)but-2-enenitrile
PubChem CID58200810
Molecular FormulaC11H8INO
Molecular Weight297.10 g/mol
Exact Mass296.97
IUPAC Name(Z)-2-(3-iodobenzoyl)but-2-enenitrile
SMILESC/C=C(/C#N)C(=O)c1cccc(I)c1
InChIInChI=1S/C11H8INO/c1-2-8(7-13)11(14)9-4-3-5-10(12)6-9/h2-6H,1H3/b8-2-
InChIKeyHYRJOXRXDGUIDM-WAPJZHGLSA-N
XLogP2.94
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 52.94
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)-3-(dimethylamino)-2-(3-iodobenzoyl)prop-2-enenitrile
CID 91667323
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione
CID 2850310
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381583
(E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile
CID 18284234
N-(1-cyanopropyl)-3-iodobenzamide
CID 55137319
(Z)-3-amino-2-benzoylprop-2-enenitrile
CID 163298750
ethane;1-(3-iodophenyl)-2-methylpropan-1-one
CID 91347191
but-2-enyl 3-iodobenzoate
CID 76855292
N-[(2R)-2-cyano-3-methylbutan-2-yl]-3-iodobenzamide
CID 39963762

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-iodobenzoyl)but-2-enenitrile?
The IUPAC name of (Z)-2-(3-iodobenzoyl)but-2-enenitrile (CID 58200810) is (Z)-2-(3-iodobenzoyl)but-2-enenitrile.
What is the SMILES notation for (Z)-2-(3-iodobenzoyl)but-2-enenitrile?
The canonical SMILES for (Z)-2-(3-iodobenzoyl)but-2-enenitrile is C/C=C(/C#N)C(=O)c1cccc(I)c1.
What is the InChIKey of (Z)-2-(3-iodobenzoyl)but-2-enenitrile?
The InChIKey is HYRJOXRXDGUIDM-WAPJZHGLSA-N. The full InChI is InChI=1S/C11H8INO/c1-2-8(7-13)11(14)9-4-3-5-10(12)6-9/h2-6H,1H3/b8-2-.
What are the key properties of (Z)-2-(3-iodobenzoyl)but-2-enenitrile?
(Z)-2-(3-iodobenzoyl)but-2-enenitrile has a molecular weight of 297.10 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-iodobenzoyl)but-2-enenitrile is sourced from PubChem (CID 58200810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).