2-chloro-3-iodo-5-methylbenzonitrile

C8H5ClIN — CID 166637915

IUPAC2-chloro-3-iodo-5-methylbenzonitrile
SMILESCc1cc(I)c(Cl)c(C#N)c1
InChIInChI=1S/C8H5ClIN/c1-5-2-6(4-11)8(9)7(10)3-5/h2-3H,1H3
InChIKeyQFVMLVNZQXBZEY-UHFFFAOYSA-N
MW277.49 g/mol
LogP3.12
Rot. Bonds

About 2-chloro-3-iodo-5-methylbenzonitrile

2-chloro-3-iodo-5-methylbenzonitrile (PubChem CID 166637915) has the molecular formula C8H5ClIN and a molecular weight of 277.49 g/mol. Its IUPAC name is 2-chloro-3-iodo-5-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-3-iodo-5-methylbenzonitrile
PubChem CID166637915
Molecular FormulaC8H5ClIN
Molecular Weight277.49 g/mol
Exact Mass276.92
IUPAC Name2-chloro-3-iodo-5-methylbenzonitrile
SMILESCc1cc(I)c(Cl)c(C#N)c1
InChIInChI=1S/C8H5ClIN/c1-5-2-6(4-11)8(9)7(10)3-5/h2-3H,1H3
InChIKeyQFVMLVNZQXBZEY-UHFFFAOYSA-N
XLogP3.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile
CID 171025914
2-iodo-4-methylbenzonitrile
CID 23395165
ethane;2-iodo-4-methylbenzonitrile
CID 143801639
3-iodo-5-methyl-2-(pyrrolidin-1-yldiazenyl)benzonitrile
CID 134866736
2-bromo-5-methylbenzonitrile
CID 12557201
2-bromo-3-cyano-5-methylbenzenesulfonyl chloride
CID 130951262
2-(2,6-diiodo-4-methylphenyl)-1,3-diiodo-5-methylbenzene
CID 134171342
2,3,5-trichlorobenzonitrile
CID 19800061
4-(bromomethyl)-5-iodo-2-methylbenzonitrile
CID 171019657
5-(chloromethyl)-4-iodo-2-methylbenzonitrile
CID 171019934
methyl 3-cyano-2-iodo-5-methylbenzoate
CID 131212805
5-bromo-4-chloro-2-methylbenzonitrile
CID 131441428

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-iodo-5-methylbenzonitrile?
The IUPAC name of 2-chloro-3-iodo-5-methylbenzonitrile (CID 166637915) is 2-chloro-3-iodo-5-methylbenzonitrile.
What is the SMILES notation for 2-chloro-3-iodo-5-methylbenzonitrile?
The canonical SMILES for 2-chloro-3-iodo-5-methylbenzonitrile is Cc1cc(I)c(Cl)c(C#N)c1.
What is the InChIKey of 2-chloro-3-iodo-5-methylbenzonitrile?
The InChIKey is QFVMLVNZQXBZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClIN/c1-5-2-6(4-11)8(9)7(10)3-5/h2-3H,1H3.
What are the key properties of 2-chloro-3-iodo-5-methylbenzonitrile?
2-chloro-3-iodo-5-methylbenzonitrile has a molecular weight of 277.49 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-iodo-5-methylbenzonitrile is sourced from PubChem (CID 166637915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).