2-(4-cyanophenyl)-2-methylpropanoyl chloride

C11H10ClNO — CID 117047662

IUPAC2-(4-cyanophenyl)-2-methylpropanoyl chloride
SMILESCC(C)(C(=O)Cl)c1ccc(C#N)cc1
InChIInChI=1S/C11H10ClNO/c1-11(2,10(12)14)9-5-3-8(7-13)4-6-9/h3-6H,1-2H3
InChIKeyRNBHGDPKKLCTNN-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.60
Rot. Bonds2

About 2-(4-cyanophenyl)-2-methylpropanoyl chloride

2-(4-cyanophenyl)-2-methylpropanoyl chloride (PubChem CID 117047662) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-2-methylpropanoyl chloride.

Molecular Properties

Compound Name2-(4-cyanophenyl)-2-methylpropanoyl chloride
PubChem CID117047662
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name2-(4-cyanophenyl)-2-methylpropanoyl chloride
SMILESCC(C)(C(=O)Cl)c1ccc(C#N)cc1
InChIInChI=1S/C11H10ClNO/c1-11(2,10(12)14)9-5-3-8(7-13)4-6-9/h3-6H,1-2H3
InChIKeyRNBHGDPKKLCTNN-UHFFFAOYSA-N
XLogP2.60
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methyl-3-oxobutan-2-yl)benzonitrile
CID 53344188
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906
4-(2-chloropropan-2-yl)benzonitrile
CID 14270496
2-(4-aminophenyl)-2-methylpropanoyl chloride
CID 117047669
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
3-(4-cyanophenyl)-3-methylbutanoic acid
CID 71620536
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-(1,1-difluoroethyl)benzonitrile
CID 67181521
4-(2-hydroxy-2-methylpropanoyl)benzonitrile
CID 13026809
4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid
CID 117049839
2-(4-cyanophenyl)-2-hydroxy-2-phenylacetamide
CID 139613574
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-2-methylpropanoyl chloride?
The IUPAC name of 2-(4-cyanophenyl)-2-methylpropanoyl chloride (CID 117047662) is 2-(4-cyanophenyl)-2-methylpropanoyl chloride.
What is the SMILES notation for 2-(4-cyanophenyl)-2-methylpropanoyl chloride?
The canonical SMILES for 2-(4-cyanophenyl)-2-methylpropanoyl chloride is CC(C)(C(=O)Cl)c1ccc(C#N)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-2-methylpropanoyl chloride?
The InChIKey is RNBHGDPKKLCTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO/c1-11(2,10(12)14)9-5-3-8(7-13)4-6-9/h3-6H,1-2H3.
What are the key properties of 2-(4-cyanophenyl)-2-methylpropanoyl chloride?
2-(4-cyanophenyl)-2-methylpropanoyl chloride has a molecular weight of 207.66 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-2-methylpropanoyl chloride is sourced from PubChem (CID 117047662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).