2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile

C9H7ClIN — CID 171004334

IUPAC2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile
SMILESCc1cc(Cl)c(I)cc1CC#N
InChIInChI=1S/C9H7ClIN/c1-6-4-8(10)9(11)5-7(6)2-3-12/h4-5H,2H2,1H3
InChIKeyZMNIWPNKBADVQC-UHFFFAOYSA-N
MW291.52 g/mol
LogP3.32
Rot. Bonds1

About 2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile

2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile (PubChem CID 171004334) has the molecular formula C9H7ClIN and a molecular weight of 291.52 g/mol. Its IUPAC name is 2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile
PubChem CID171004334
Molecular FormulaC9H7ClIN
Molecular Weight291.52 g/mol
Exact Mass290.93
IUPAC Name2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile
SMILESCc1cc(Cl)c(I)cc1CC#N
InChIInChI=1S/C9H7ClIN/c1-6-4-8(10)9(11)5-7(6)2-3-12/h4-5H,2H2,1H3
InChIKeyZMNIWPNKBADVQC-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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

(4-chloro-5-iodo-2-methylphenyl)methanol
CID 118380437
2-(5-bromo-2-chloro-4-methylphenyl)acetonitrile
CID 131491590
2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile
CID 171003810
2-(4-iodo-2-methylphenyl)acetonitrile
CID 91883703
2-(2-chloro-5-methoxy-4-methylphenyl)acetonitrile
CID 84773814
(5-chloro-4-iodo-2-methylphenyl)methanol
CID 171004062
2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile
CID 131590778
2-(4-amino-2-chloro-5-methylphenyl)acetonitrile
CID 131368499
2-(2-chloro-5-fluoro-4-iodophenyl)acetonitrile
CID 171005051
2-(3,5-dichloro-4-iodophenyl)acetonitrile
CID 134125339
2-(2-chloro-5-hydroxy-3-methylphenyl)acetonitrile
CID 84768636
2-(5-bromo-2-methylphenyl)acetonitrile
CID 12056531

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile?
The IUPAC name of 2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile (CID 171004334) is 2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile?
The canonical SMILES for 2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile is Cc1cc(Cl)c(I)cc1CC#N.
What is the InChIKey of 2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile?
The InChIKey is ZMNIWPNKBADVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClIN/c1-6-4-8(10)9(11)5-7(6)2-3-12/h4-5H,2H2,1H3.
What are the key properties of 2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile?
2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile has a molecular weight of 291.52 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile is sourced from PubChem (CID 171004334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).