4-acetyl-2-iodo-6-methylbenzonitrile

C10H8INO — CID 171025349

IUPAC4-acetyl-2-iodo-6-methylbenzonitrile
SMILESCC(=O)c1cc(C)c(C#N)c(I)c1
InChIInChI=1S/C10H8INO/c1-6-3-8(7(2)13)4-10(11)9(6)5-12/h3-4H,1-2H3
InChIKeyYJAOAPNSPMPTBW-UHFFFAOYSA-N
MW285.08 g/mol
LogP2.67
Rot. Bonds1

About 4-acetyl-2-iodo-6-methylbenzonitrile

4-acetyl-2-iodo-6-methylbenzonitrile (PubChem CID 171025349) has the molecular formula C10H8INO and a molecular weight of 285.08 g/mol. Its IUPAC name is 4-acetyl-2-iodo-6-methylbenzonitrile.

Molecular Properties

Compound Name4-acetyl-2-iodo-6-methylbenzonitrile
PubChem CID171025349
Molecular FormulaC10H8INO
Molecular Weight285.08 g/mol
Exact Mass284.97
IUPAC Name4-acetyl-2-iodo-6-methylbenzonitrile
SMILESCC(=O)c1cc(C)c(C#N)c(I)c1
InChIInChI=1S/C10H8INO/c1-6-3-8(7(2)13)4-10(11)9(6)5-12/h3-4H,1-2H3
InChIKeyYJAOAPNSPMPTBW-UHFFFAOYSA-N
XLogP2.67
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.08
LogP ≤ 52.67
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-(2-chloroacetyl)-2-iodo-6-methylbenzonitrile
CID 171025818
4-acetyl-2-chloro-6-methylbenzonitrile
CID 171003683
5-acetyl-3-iodo-2-nitrobenzonitrile
CID 131308132
5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile
CID 131327033
1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone
CID 171025847
2-acetyl-4-chloro-6-methylbenzonitrile
CID 171004146
N-(4-cyano-3,5-dimethylphenyl)acetamide
CID 171976448
N-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone
CID 158051419
2-(5-cyano-2-iodo-4-methylphenyl)acetic acid
CID 130775404
1-(4-bromo-3-chloro-5-iodophenyl)ethanone
CID 171001104
methyl 4-cyano-3-ethyl-5-iodobenzoate
CID 131410878
5-acetyl-2-iodo-3-methylbenzaldehyde
CID 171015504

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-iodo-6-methylbenzonitrile?
The IUPAC name of 4-acetyl-2-iodo-6-methylbenzonitrile (CID 171025349) is 4-acetyl-2-iodo-6-methylbenzonitrile.
What is the SMILES notation for 4-acetyl-2-iodo-6-methylbenzonitrile?
The canonical SMILES for 4-acetyl-2-iodo-6-methylbenzonitrile is CC(=O)c1cc(C)c(C#N)c(I)c1.
What is the InChIKey of 4-acetyl-2-iodo-6-methylbenzonitrile?
The InChIKey is YJAOAPNSPMPTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO/c1-6-3-8(7(2)13)4-10(11)9(6)5-12/h3-4H,1-2H3.
What are the key properties of 4-acetyl-2-iodo-6-methylbenzonitrile?
4-acetyl-2-iodo-6-methylbenzonitrile has a molecular weight of 285.08 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-iodo-6-methylbenzonitrile is sourced from PubChem (CID 171025349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).