(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile

C9H5ClIN — CID 134893810

IUPAC(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile
SMILESN#C/C(=C(\Cl)I)c1ccccc1
InChIInChI=1S/C9H5ClIN/c10-9(11)8(6-12)7-4-2-1-3-5-7/h1-5H/b9-8-
InChIKeyGYEURKZURNDOBS-HJWRWDBZSA-N
MW289.50 g/mol
LogP3.55
Rot. Bonds1

About (E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile

(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile (PubChem CID 134893810) has the molecular formula C9H5ClIN and a molecular weight of 289.50 g/mol. Its IUPAC name is (E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile
PubChem CID134893810
Molecular FormulaC9H5ClIN
Molecular Weight289.50 g/mol
Exact Mass288.92
IUPAC Name(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile
SMILESN#C/C(=C(\Cl)I)c1ccccc1
InChIInChI=1S/C9H5ClIN/c10-9(11)8(6-12)7-4-2-1-3-5-7/h1-5H/b9-8-
InChIKeyGYEURKZURNDOBS-HJWRWDBZSA-N
XLogP3.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-chloro-2,3-diphenylprop-2-enenitrile
CID 21395317
(E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile
CID 102194233
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile
CID 54029927
3-chloro-3-(4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 54258462
2-tert-butyl-3-phenylbut-2-enedinitrile
CID 71319923
3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile
CID 79217106
(E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile
CID 80642554
3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile
CID 76922529
3-chloro-3-(2-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 76922450
[(Z)-1-chloro-2-iodo-2-phenylethenyl]benzene
CID 12555898
3-anilino-2-phenylbut-2-enenitrile
CID 134837967

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile (CID 134893810) is (E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile is N#C/C(=C(\Cl)I)c1ccccc1.
What is the InChIKey of (E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile?
The InChIKey is GYEURKZURNDOBS-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H5ClIN/c10-9(11)8(6-12)7-4-2-1-3-5-7/h1-5H/b9-8-.
What are the key properties of (E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile?
(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile has a molecular weight of 289.50 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile is sourced from PubChem (CID 134893810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).