2-iodo-3-octanoylbenzonitrile

C15H18INO — CID 146265413

IUPAC2-iodo-3-octanoylbenzonitrile
SMILESCCCCCCCC(=O)c1cccc(C#N)c1I
InChIInChI=1S/C15H18INO/c1-2-3-4-5-6-10-14(18)13-9-7-8-12(11-17)15(13)16/h7-9H,2-6,10H2,1H3
InChIKeyWQYZSUCISVMONP-UHFFFAOYSA-N
MW355.22 g/mol
LogP4.71
Rot. Bonds7

About 2-iodo-3-octanoylbenzonitrile

2-iodo-3-octanoylbenzonitrile (PubChem CID 146265413) has the molecular formula C15H18INO and a molecular weight of 355.22 g/mol. Its IUPAC name is 2-iodo-3-octanoylbenzonitrile.

Molecular Properties

Compound Name2-iodo-3-octanoylbenzonitrile
PubChem CID146265413
Molecular FormulaC15H18INO
Molecular Weight355.22 g/mol
Exact Mass355.04
IUPAC Name2-iodo-3-octanoylbenzonitrile
SMILESCCCCCCCC(=O)c1cccc(C#N)c1I
InChIInChI=1S/C15H18INO/c1-2-3-4-5-6-10-14(18)13-9-7-8-12(11-17)15(13)16/h7-9H,2-6,10H2,1H3
InChIKeyWQYZSUCISVMONP-UHFFFAOYSA-N
XLogP4.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octanoylbenzonitrile
CID 141041732
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
1-naphthalen-1-yldodecan-1-one
CID 3424169
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2-methylphenyl)nonan-1-one
CID 63409672
3-decanoyl-2-hydroxybenzoic acid
CID 54281458
1-(2,3-diaminophenyl)octadecan-1-one
CID 68839218
1-(2-aminophenyl)pentadecan-1-one
CID 101449964
1-(2-aminophenyl)octan-1-one
CID 64829239
1-(3-bromo-2-methylphenyl)undecan-1-one
CID 114968918

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-octanoylbenzonitrile?
The IUPAC name of 2-iodo-3-octanoylbenzonitrile (CID 146265413) is 2-iodo-3-octanoylbenzonitrile.
What is the SMILES notation for 2-iodo-3-octanoylbenzonitrile?
The canonical SMILES for 2-iodo-3-octanoylbenzonitrile is CCCCCCCC(=O)c1cccc(C#N)c1I.
What is the InChIKey of 2-iodo-3-octanoylbenzonitrile?
The InChIKey is WQYZSUCISVMONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO/c1-2-3-4-5-6-10-14(18)13-9-7-8-12(11-17)15(13)16/h7-9H,2-6,10H2,1H3.
What are the key properties of 2-iodo-3-octanoylbenzonitrile?
2-iodo-3-octanoylbenzonitrile has a molecular weight of 355.22 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-octanoylbenzonitrile is sourced from PubChem (CID 146265413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).