2-(3-cyanophenyl)-2-methylbutanoyl chloride

C12H12ClNO — CID 117047850

IUPAC2-(3-cyanophenyl)-2-methylbutanoyl chloride
SMILESCCC(C)(C(=O)Cl)c1cccc(C#N)c1
InChIInChI=1S/C12H12ClNO/c1-3-12(2,11(13)15)10-6-4-5-9(7-10)8-14/h4-7H,3H2,1-2H3
InChIKeyOZPZCGPBFRRFSE-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.99
Rot. Bonds3

About 2-(3-cyanophenyl)-2-methylbutanoyl chloride

2-(3-cyanophenyl)-2-methylbutanoyl chloride (PubChem CID 117047850) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-2-methylbutanoyl chloride.

Molecular Properties

Compound Name2-(3-cyanophenyl)-2-methylbutanoyl chloride
PubChem CID117047850
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-(3-cyanophenyl)-2-methylbutanoyl chloride
SMILESCCC(C)(C(=O)Cl)c1cccc(C#N)c1
InChIInChI=1S/C12H12ClNO/c1-3-12(2,11(13)15)10-6-4-5-9(7-10)8-14/h4-7H,3H2,1-2H3
InChIKeyOZPZCGPBFRRFSE-UHFFFAOYSA-N
XLogP2.99
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.99
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

2-(3-cyanophenyl)-2-methylpentanedioic acid
CID 117050144
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997
3-(3-cyanophenyl)pentan-3-ylphosphonic acid
CID 19982712
2-(3-cyanophenyl)propan-2-ylphosphonic acid
CID 22677001
3-(2-sulfanylpropan-2-yl)benzonitrile
CID 91874176
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774
3-(2-methoxypropan-2-yl)benzonitrile
CID 89355982
3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile
CID 174930976
2-amino-N-(3-cyanophenyl)-2-methylbutanamide
CID 79796861
3-(3-methylpenta-1,4-dien-3-yl)benzonitrile
CID 169282312
N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide
CID 105059815
3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481395

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-2-methylbutanoyl chloride?
The IUPAC name of 2-(3-cyanophenyl)-2-methylbutanoyl chloride (CID 117047850) is 2-(3-cyanophenyl)-2-methylbutanoyl chloride.
What is the SMILES notation for 2-(3-cyanophenyl)-2-methylbutanoyl chloride?
The canonical SMILES for 2-(3-cyanophenyl)-2-methylbutanoyl chloride is CCC(C)(C(=O)Cl)c1cccc(C#N)c1.
What is the InChIKey of 2-(3-cyanophenyl)-2-methylbutanoyl chloride?
The InChIKey is OZPZCGPBFRRFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-3-12(2,11(13)15)10-6-4-5-9(7-10)8-14/h4-7H,3H2,1-2H3.
What are the key properties of 2-(3-cyanophenyl)-2-methylbutanoyl chloride?
2-(3-cyanophenyl)-2-methylbutanoyl chloride has a molecular weight of 221.69 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-2-methylbutanoyl chloride is sourced from PubChem (CID 117047850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).