formonitrile;1-iodo-3-methylbenzene

C8H8IN — CID 174826916

IUPACformonitrile;1-iodo-3-methylbenzene
SMILESC#N.Cc1cccc(I)c1
InChIInChI=1S/C7H7I.CHN/c1-6-3-2-4-7(8)5-6;1-2/h2-5H,1H3;1H
InChIKeyBOLXXTQJUCUKPP-UHFFFAOYSA-N
MW245.06 g/mol
LogP2.74
Rot. Bonds

About formonitrile;1-iodo-3-methylbenzene

formonitrile;1-iodo-3-methylbenzene (PubChem CID 174826916) has the molecular formula C8H8IN and a molecular weight of 245.06 g/mol. Its IUPAC name is formonitrile;1-iodo-3-methylbenzene.

Molecular Properties

Compound Nameformonitrile;1-iodo-3-methylbenzene
PubChem CID174826916
Molecular FormulaC8H8IN
Molecular Weight245.06 g/mol
Exact Mass244.97
IUPAC Nameformonitrile;1-iodo-3-methylbenzene
SMILESC#N.Cc1cccc(I)c1
InChIInChI=1S/C7H7I.CHN/c1-6-3-2-4-7(8)5-6;1-2/h2-5H,1H3;1H
InChIKeyBOLXXTQJUCUKPP-UHFFFAOYSA-N
XLogP2.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.06
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formonitrile;1-iodo-3-methylbenzene?
The IUPAC name of formonitrile;1-iodo-3-methylbenzene (CID 174826916) is formonitrile;1-iodo-3-methylbenzene.
What is the SMILES notation for formonitrile;1-iodo-3-methylbenzene?
The canonical SMILES for formonitrile;1-iodo-3-methylbenzene is C#N.Cc1cccc(I)c1.
What is the InChIKey of formonitrile;1-iodo-3-methylbenzene?
The InChIKey is BOLXXTQJUCUKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7I.CHN/c1-6-3-2-4-7(8)5-6;1-2/h2-5H,1H3;1H.
What are the key properties of formonitrile;1-iodo-3-methylbenzene?
formonitrile;1-iodo-3-methylbenzene has a molecular weight of 245.06 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for formonitrile;1-iodo-3-methylbenzene is sourced from PubChem (CID 174826916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).