(Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile

C10H8IN — CID 167052408

IUPAC(Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(I)=C/C#N)cc1
InChIInChI=1S/C10H8IN/c1-8-2-4-9(5-3-8)10(11)6-7-12/h2-6H,1H3/b10-6-
InChIKeyVWDNLXPUYYIDRU-POHAHGRESA-N
MW269.09 g/mol
LogP3.29
Rot. Bonds1

About (Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile

(Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile (PubChem CID 167052408) has the molecular formula C10H8IN and a molecular weight of 269.09 g/mol. Its IUPAC name is (Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile
PubChem CID167052408
Molecular FormulaC10H8IN
Molecular Weight269.09 g/mol
Exact Mass268.97
IUPAC Name(Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C(I)=C/C#N)cc1
InChIInChI=1S/C10H8IN/c1-8-2-4-9(5-3-8)10(11)6-7-12/h2-6H,1H3/b10-6-
InChIKeyVWDNLXPUYYIDRU-POHAHGRESA-N
XLogP3.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 53.29
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

(E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile
CID 177228178
(E)-3-aminosulfanyl-3-(4-methylphenyl)prop-2-enenitrile
CID 167292672
(Z)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67745537
acetonitrile;4-methylbenzoic acid
CID 174694292
(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile
CID 15563567
[(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate
CID 11483807
(Z)-3-(4-methylphenyl)-3-pyridin-3-ylprop-2-enenitrile
CID 12037398
2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid
CID 139991494
ethane;4-methylbenzoyl iodide
CID 142151570
4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid
CID 141132044
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
3-(4-methylanilino)prop-2-enenitrile
CID 70580008

Frequently Asked Questions

What is the IUPAC name of (Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile (CID 167052408) is (Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C(I)=C/C#N)cc1.
What is the InChIKey of (Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is VWDNLXPUYYIDRU-POHAHGRESA-N. The full InChI is InChI=1S/C10H8IN/c1-8-2-4-9(5-3-8)10(11)6-7-12/h2-6H,1H3/b10-6-.
What are the key properties of (Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile?
(Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 269.09 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-iodo-3-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 167052408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).