5-(chloromethyl)-4-iodo-2-methylbenzonitrile

C9H7ClIN — CID 171019934

IUPAC5-(chloromethyl)-4-iodo-2-methylbenzonitrile
SMILESCc1cc(I)c(CCl)cc1C#N
InChIInChI=1S/C9H7ClIN/c1-6-2-9(11)7(4-10)3-8(6)5-12/h2-3H,4H2,1H3
InChIKeyQAJNPMJLDIYHSC-UHFFFAOYSA-N
MW291.52 g/mol
LogP3.21
Rot. Bonds1

About 5-(chloromethyl)-4-iodo-2-methylbenzonitrile

5-(chloromethyl)-4-iodo-2-methylbenzonitrile (PubChem CID 171019934) has the molecular formula C9H7ClIN and a molecular weight of 291.52 g/mol. Its IUPAC name is 5-(chloromethyl)-4-iodo-2-methylbenzonitrile.

Molecular Properties

Compound Name5-(chloromethyl)-4-iodo-2-methylbenzonitrile
PubChem CID171019934
Molecular FormulaC9H7ClIN
Molecular Weight291.52 g/mol
Exact Mass290.93
IUPAC Name5-(chloromethyl)-4-iodo-2-methylbenzonitrile
SMILESCc1cc(I)c(CCl)cc1C#N
InChIInChI=1S/C9H7ClIN/c1-6-2-9(11)7(4-10)3-8(6)5-12/h2-3H,4H2,1H3
InChIKeyQAJNPMJLDIYHSC-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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Related Compounds

2-(5-cyano-2-iodo-4-methylphenyl)acetic acid
CID 130775404
4-(bromomethyl)-5-iodo-2-methylbenzonitrile
CID 171019657
4-(chloromethyl)-5-methoxy-2-methylbenzonitrile
CID 171020937
3-(chloromethyl)-5-iodo-4-methylbenzonitrile
CID 171020011
3-(chloromethyl)-4-iodo-5-methylbenzonitrile
CID 171019862
2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile
CID 171024632
4-(aminomethyl)-2-iodo-5-methylbenzonitrile
CID 171018933
methyl 2-[4-(chloromethyl)-5-cyano-2-methylphenyl]acetate
CID 131372818
2-(chloromethyl)-4-iodo-5-nitrobenzonitrile
CID 171019368
ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265765
5-(chloromethyl)-6-methyl-1-benzothiophene-3-carbonitrile
CID 130870541
2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
CID 171025775

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-iodo-2-methylbenzonitrile?
The IUPAC name of 5-(chloromethyl)-4-iodo-2-methylbenzonitrile (CID 171019934) is 5-(chloromethyl)-4-iodo-2-methylbenzonitrile.
What is the SMILES notation for 5-(chloromethyl)-4-iodo-2-methylbenzonitrile?
The canonical SMILES for 5-(chloromethyl)-4-iodo-2-methylbenzonitrile is Cc1cc(I)c(CCl)cc1C#N.
What is the InChIKey of 5-(chloromethyl)-4-iodo-2-methylbenzonitrile?
The InChIKey is QAJNPMJLDIYHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClIN/c1-6-2-9(11)7(4-10)3-8(6)5-12/h2-3H,4H2,1H3.
What are the key properties of 5-(chloromethyl)-4-iodo-2-methylbenzonitrile?
5-(chloromethyl)-4-iodo-2-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 5-(chloromethyl)-4-iodo-2-methylbenzonitrile is sourced from PubChem (CID 171019934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).