2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile

C13H14INO — CID 139698110

IUPAC2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile
SMILESCC(C)CC(=O)c1ccc(I)c(CC#N)c1
InChIInChI=1S/C13H14INO/c1-9(2)7-13(16)11-3-4-12(14)10(8-11)5-6-15/h3-4,8-9H,5,7H2,1-2H3
InChIKeySDPXQXCAYMOWDP-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.59
Rot. Bonds4

About 2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile

2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile (PubChem CID 139698110) has the molecular formula C13H14INO and a molecular weight of 327.17 g/mol. Its IUPAC name is 2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile
PubChem CID139698110
Molecular FormulaC13H14INO
Molecular Weight327.17 g/mol
Exact Mass327.01
IUPAC Name2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile
SMILESCC(C)CC(=O)c1ccc(I)c(CC#N)c1
InChIInChI=1S/C13H14INO/c1-9(2)7-13(16)11-3-4-12(14)10(8-11)5-6-15/h3-4,8-9H,5,7H2,1-2H3
InChIKeySDPXQXCAYMOWDP-UHFFFAOYSA-N
XLogP3.59
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.59
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

3-(3-methylbutanoyl)benzonitrile
CID 58853951
1-(3-iodophenyl)-3-methylbutan-1-one
CID 114962386
1-(2,3-dihydro-1H-inden-5-yl)-3-methylbutan-1-one
CID 43161092
1-(4-bromo-3-fluorophenyl)-3-methylbutan-1-one
CID 114962413
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
1-(3-chloro-4-iodophenyl)-3-ethylpentan-1-one
CID 103214336
1-dibenzofuran-2-yl-3-methylbutan-1-one
CID 43160223
2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile
CID 53372806
2-[4-(2-methylpropanoyl)phenoxy]acetonitrile
CID 82076680
[3-(3-methylbutanoyl)phenyl]boronic acid
CID 74788598
ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate
CID 134641816

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile (CID 139698110) is 2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile is CC(C)CC(=O)c1ccc(I)c(CC#N)c1.
What is the InChIKey of 2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile?
The InChIKey is SDPXQXCAYMOWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO/c1-9(2)7-13(16)11-3-4-12(14)10(8-11)5-6-15/h3-4,8-9H,5,7H2,1-2H3.
What are the key properties of 2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile?
2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile has a molecular weight of 327.17 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-5-(3-methylbutanoyl)phenyl]acetonitrile is sourced from PubChem (CID 139698110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).