4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile

C10H5ClINO2 — CID 171013098

IUPAC4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile
SMILESN#Cc1c(I)cc(C(=O)CCl)cc1C=O
InChIInChI=1S/C10H5ClINO2/c11-3-10(15)6-1-7(5-14)8(4-13)9(12)2-6/h1-2,5H,3H2
InChIKeyVJTCCVWZXKEGEI-UHFFFAOYSA-N
MW333.51 g/mol
LogP2.40
Rot. Bonds3

About 4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile

4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile (PubChem CID 171013098) has the molecular formula C10H5ClINO2 and a molecular weight of 333.51 g/mol. Its IUPAC name is 4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile.

Molecular Properties

Compound Name4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile
PubChem CID171013098
Molecular FormulaC10H5ClINO2
Molecular Weight333.51 g/mol
Exact Mass332.91
IUPAC Name4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile
SMILESN#Cc1c(I)cc(C(=O)CCl)cc1C=O
InChIInChI=1S/C10H5ClINO2/c11-3-10(15)6-1-7(5-14)8(4-13)9(12)2-6/h1-2,5H,3H2
InChIKeyVJTCCVWZXKEGEI-UHFFFAOYSA-N
XLogP2.40
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.51
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile
CID 171025818
4-(2-chloroacetyl)-2-fluoro-6-iodobenzonitrile
CID 171021898
5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde
CID 171016643
2-(2-chloroacetyl)-4-formyl-3-methylbenzonitrile
CID 171017953
2-(2-bromoacetyl)-5-formyl-4-iodobenzonitrile
CID 171013095
2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile
CID 171019496
5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile
CID 171016520
4-(2-bromoacetyl)-3-formyl-5-iodobenzonitrile
CID 171013096
3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile
CID 171013283
5-(2-chloroacetyl)-2-formyl-4-nitrobenzonitrile
CID 171019695
3-(2-chloroacetyl)-5-formyl-4-methylbenzonitrile
CID 171017791
methyl 3-chloro-4-cyano-5-formylbenzoate
CID 131449655

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile?
The IUPAC name of 4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile (CID 171013098) is 4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile.
What is the SMILES notation for 4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile?
The canonical SMILES for 4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile is N#Cc1c(I)cc(C(=O)CCl)cc1C=O.
What is the InChIKey of 4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile?
The InChIKey is VJTCCVWZXKEGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClINO2/c11-3-10(15)6-1-7(5-14)8(4-13)9(12)2-6/h1-2,5H,3H2.
What are the key properties of 4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile?
4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile has a molecular weight of 333.51 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroacetyl)-2-formyl-6-iodobenzonitrile is sourced from PubChem (CID 171013098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).