3-(chloromethyl)-4-iodo-5-methylbenzonitrile

C9H7ClIN — CID 171019862

IUPAC3-(chloromethyl)-4-iodo-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(CCl)c1I
InChIInChI=1S/C9H7ClIN/c1-6-2-7(5-12)3-8(4-10)9(6)11/h2-3H,4H2,1H3
InChIKeyKCDADMLRYGOYIQ-UHFFFAOYSA-N
MW291.52 g/mol
LogP3.21
Rot. Bonds1

About 3-(chloromethyl)-4-iodo-5-methylbenzonitrile

3-(chloromethyl)-4-iodo-5-methylbenzonitrile (PubChem CID 171019862) has the molecular formula C9H7ClIN and a molecular weight of 291.52 g/mol. Its IUPAC name is 3-(chloromethyl)-4-iodo-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(chloromethyl)-4-iodo-5-methylbenzonitrile
PubChem CID171019862
Molecular FormulaC9H7ClIN
Molecular Weight291.52 g/mol
Exact Mass290.93
IUPAC Name3-(chloromethyl)-4-iodo-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(CCl)c1I
InChIInChI=1S/C9H7ClIN/c1-6-2-7(5-12)3-8(4-10)9(6)11/h2-3H,4H2,1H3
InChIKeyKCDADMLRYGOYIQ-UHFFFAOYSA-N
XLogP3.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.52
LogP ≤ 53.21
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 3-(chloromethyl)-4-iodo-5-methylbenzonitrile?
The IUPAC name of 3-(chloromethyl)-4-iodo-5-methylbenzonitrile (CID 171019862) is 3-(chloromethyl)-4-iodo-5-methylbenzonitrile.
What is the SMILES notation for 3-(chloromethyl)-4-iodo-5-methylbenzonitrile?
The canonical SMILES for 3-(chloromethyl)-4-iodo-5-methylbenzonitrile is Cc1cc(C#N)cc(CCl)c1I.
What is the InChIKey of 3-(chloromethyl)-4-iodo-5-methylbenzonitrile?
The InChIKey is KCDADMLRYGOYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClIN/c1-6-2-7(5-12)3-8(4-10)9(6)11/h2-3H,4H2,1H3.
What are the key properties of 3-(chloromethyl)-4-iodo-5-methylbenzonitrile?
3-(chloromethyl)-4-iodo-5-methylbenzonitrile has a molecular weight of 291.52 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-iodo-5-methylbenzonitrile is sourced from PubChem (CID 171019862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).