4-acetyl-2-chloro-5-iodobenzonitrile

C9H5ClINO — CID 171009959

IUPAC4-acetyl-2-chloro-5-iodobenzonitrile
SMILESCC(=O)c1cc(Cl)c(C#N)cc1I
InChIInChI=1S/C9H5ClINO/c1-5(13)7-3-8(10)6(4-12)2-9(7)11/h2-3H,1H3
InChIKeyHSQQUJWVVAEAOE-UHFFFAOYSA-N
MW305.50 g/mol
LogP3.02
Rot. Bonds1

About 4-acetyl-2-chloro-5-iodobenzonitrile

4-acetyl-2-chloro-5-iodobenzonitrile (PubChem CID 171009959) has the molecular formula C9H5ClINO and a molecular weight of 305.50 g/mol. Its IUPAC name is 4-acetyl-2-chloro-5-iodobenzonitrile.

Molecular Properties

Compound Name4-acetyl-2-chloro-5-iodobenzonitrile
PubChem CID171009959
Molecular FormulaC9H5ClINO
Molecular Weight305.50 g/mol
Exact Mass304.91
IUPAC Name4-acetyl-2-chloro-5-iodobenzonitrile
SMILESCC(=O)c1cc(Cl)c(C#N)cc1I
InChIInChI=1S/C9H5ClINO/c1-5(13)7-3-8(10)6(4-12)2-9(7)11/h2-3H,1H3
InChIKeyHSQQUJWVVAEAOE-UHFFFAOYSA-N
XLogP3.02
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-5-bromo-2-chlorobenzonitrile
CID 171001485
5-acetyl-2-chloro-4-methylbenzonitrile
CID 55255005
4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile
CID 131327030
4-acetyl-2-chloro-5-methoxybenzonitrile
CID 171002547
5-acetyl-2-chloro-4-fluorobenzonitrile
CID 171005519
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
5-acetyl-2-ethyl-4-iodobenzonitrile
CID 131565810
1-(5-chloro-4-hydroxy-2-iodophenyl)ethanone
CID 171008729
1-(5-amino-4-chloro-2-iodophenyl)ethanone
CID 131577542
3-acetyl-5-chloro-4-iodobenzonitrile
CID 171009542
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-chloro-5-iodobenzonitrile?
The IUPAC name of 4-acetyl-2-chloro-5-iodobenzonitrile (CID 171009959) is 4-acetyl-2-chloro-5-iodobenzonitrile.
What is the SMILES notation for 4-acetyl-2-chloro-5-iodobenzonitrile?
The canonical SMILES for 4-acetyl-2-chloro-5-iodobenzonitrile is CC(=O)c1cc(Cl)c(C#N)cc1I.
What is the InChIKey of 4-acetyl-2-chloro-5-iodobenzonitrile?
The InChIKey is HSQQUJWVVAEAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClINO/c1-5(13)7-3-8(10)6(4-12)2-9(7)11/h2-3H,1H3.
What are the key properties of 4-acetyl-2-chloro-5-iodobenzonitrile?
4-acetyl-2-chloro-5-iodobenzonitrile has a molecular weight of 305.50 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-chloro-5-iodobenzonitrile is sourced from PubChem (CID 171009959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).