acetonitrile;1-ethenyl-4-(iodomethyl)benzene

C11H12IN — CID 175519273

IUPACacetonitrile;1-ethenyl-4-(iodomethyl)benzene
SMILESC=Cc1ccc(CI)cc1.CC#N
InChIInChI=1S/C9H9I.C2H3N/c1-2-8-3-5-9(7-10)6-4-8;1-2-3/h2-6H,1,7H2;1H3
InChIKeyLCWKDCAHDLYRBA-UHFFFAOYSA-N
MW285.13 g/mol
LogP3.79
Rot. Bonds2

About acetonitrile;1-ethenyl-4-(iodomethyl)benzene

acetonitrile;1-ethenyl-4-(iodomethyl)benzene (PubChem CID 175519273) has the molecular formula C11H12IN and a molecular weight of 285.13 g/mol. Its IUPAC name is acetonitrile;1-ethenyl-4-(iodomethyl)benzene.

Molecular Properties

Compound Nameacetonitrile;1-ethenyl-4-(iodomethyl)benzene
PubChem CID175519273
Molecular FormulaC11H12IN
Molecular Weight285.13 g/mol
Exact Mass285.00
IUPAC Nameacetonitrile;1-ethenyl-4-(iodomethyl)benzene
SMILESC=Cc1ccc(CI)cc1.CC#N
InChIInChI=1S/C9H9I.C2H3N/c1-2-8-3-5-9(7-10)6-4-8;1-2-3/h2-6H,1,7H2;1H3
InChIKeyLCWKDCAHDLYRBA-UHFFFAOYSA-N
XLogP3.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-ethenyl-4-(iodomethyl)benzene?
The IUPAC name of acetonitrile;1-ethenyl-4-(iodomethyl)benzene (CID 175519273) is acetonitrile;1-ethenyl-4-(iodomethyl)benzene.
What is the SMILES notation for acetonitrile;1-ethenyl-4-(iodomethyl)benzene?
The canonical SMILES for acetonitrile;1-ethenyl-4-(iodomethyl)benzene is C=Cc1ccc(CI)cc1.CC#N.
What is the InChIKey of acetonitrile;1-ethenyl-4-(iodomethyl)benzene?
The InChIKey is LCWKDCAHDLYRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9I.C2H3N/c1-2-8-3-5-9(7-10)6-4-8;1-2-3/h2-6H,1,7H2;1H3.
What are the key properties of acetonitrile;1-ethenyl-4-(iodomethyl)benzene?
acetonitrile;1-ethenyl-4-(iodomethyl)benzene has a molecular weight of 285.13 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-ethenyl-4-(iodomethyl)benzene is sourced from PubChem (CID 175519273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).