4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile

C10H7ClINO — CID 171025818

IUPAC4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile
SMILESCc1cc(C(=O)CCl)cc(I)c1C#N
InChIInChI=1S/C10H7ClINO/c1-6-2-7(10(14)4-11)3-9(12)8(6)5-13/h2-3H,4H2,1H3
InChIKeyKKDNQWYGCPAJLY-UHFFFAOYSA-N
MW319.53 g/mol
LogP2.89
Rot. Bonds2

About 4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile

4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile (PubChem CID 171025818) has the molecular formula C10H7ClINO and a molecular weight of 319.53 g/mol. Its IUPAC name is 4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile.

Molecular Properties

Compound Name4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile
PubChem CID171025818
Molecular FormulaC10H7ClINO
Molecular Weight319.53 g/mol
Exact Mass318.93
IUPAC Name4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile
SMILESCc1cc(C(=O)CCl)cc(I)c1C#N
InChIInChI=1S/C10H7ClINO/c1-6-2-7(10(14)4-11)3-9(12)8(6)5-13/h2-3H,4H2,1H3
InChIKeyKKDNQWYGCPAJLY-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

4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile
CID 171021898
4-acetyl-2-iodo-6-methylbenzonitrile
CID 171025349
4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile
CID 171013098
2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
CID 171025775
3-amino-2-(2-chloroacetyl)-6-methylbenzonitrile
CID 171012587
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
2-(2-chloroacetyl)-3,5-dimethylbenzonitrile
CID 171015290
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
2-(2-chloroacetyl)-6-hydroxy-4-iodobenzonitrile
CID 171020132
2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile
CID 171019496
4-acetyl-2-chloro-6-methylbenzonitrile
CID 171003683
4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile
CID 171025443

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile?
The IUPAC name of 4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile (CID 171025818) is 4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile.
What is the SMILES notation for 4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile?
The canonical SMILES for 4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile is Cc1cc(C(=O)CCl)cc(I)c1C#N.
What is the InChIKey of 4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile?
The InChIKey is KKDNQWYGCPAJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClINO/c1-6-2-7(10(14)4-11)3-9(12)8(6)5-13/h2-3H,4H2,1H3.
What are the key properties of 4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile?
4-(2-chloroacetyl)-2-iodo-6-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 4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile is sourced from PubChem (CID 171025818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).