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

C10H7ClINO — CID 171025775

IUPAC2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
SMILESCc1cc(C(=O)CCl)c(C#N)cc1I
InChIInChI=1S/C10H7ClINO/c1-6-2-8(10(14)4-11)7(5-13)3-9(6)12/h2-3H,4H2,1H3
InChIKeyXSZUGAVGWGSKSN-UHFFFAOYSA-N
MW319.53 g/mol
LogP2.89
Rot. Bonds2

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

2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile (PubChem CID 171025775) has the molecular formula C10H7ClINO and a molecular weight of 319.53 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
PubChem CID171025775
Molecular FormulaC10H7ClINO
Molecular Weight319.53 g/mol
Exact Mass318.93
IUPAC Name2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
SMILESCc1cc(C(=O)CCl)c(C#N)cc1I
InChIInChI=1S/C10H7ClINO/c1-6-2-8(10(14)4-11)7(5-13)3-9(6)12/h2-3H,4H2,1H3
InChIKeyXSZUGAVGWGSKSN-UHFFFAOYSA-N
XLogP2.89
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.53
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-cyano-4-iodo-5-methylbenzamide
CID 171025583
2-chloro-1-(5-iodo-2,4-dimethylphenyl)ethanone
CID 171002229
5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile
CID 171013121
4,5-diamino-2-(2-chloroacetyl)benzonitrile
CID 171012333
4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile
CID 171025818
2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile
CID 171013585
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953
4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile
CID 171025443
4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile
CID 171024904
2-(2-chloroacetyl)-5-fluoro-4-hydroxybenzonitrile
CID 171020892
3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile
CID 171011078
3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025598

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile?
The IUPAC name of 2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile (CID 171025775) is 2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile.
What is the SMILES notation for 2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile?
The canonical SMILES for 2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile is Cc1cc(C(=O)CCl)c(C#N)cc1I.
What is the InChIKey of 2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile?
The InChIKey is XSZUGAVGWGSKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClINO/c1-6-2-8(10(14)4-11)7(5-13)3-9(6)12/h2-3H,4H2,1H3.
What are the key properties of 2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile?
2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile has a molecular weight of 319.53 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile is sourced from PubChem (CID 171025775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).