2-methylpropanoyl chloride;toluene

C11H15ClO — CID 174958428

IUPAC2-methylpropanoyl chloride;toluene
SMILESCC(C)C(=O)Cl.Cc1ccccc1
InChIInChI=1S/C7H8.C4H7ClO/c1-7-5-3-2-4-6-7;1-3(2)4(5)6/h2-6H,1H3;3H,1-2H3
InChIKeyMWZUNVDIWAFRDE-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.40
Rot. Bonds1

About 2-methylpropanoyl chloride;toluene

2-methylpropanoyl chloride;toluene (PubChem CID 174958428) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 2-methylpropanoyl chloride;toluene.

Molecular Properties

Compound Name2-methylpropanoyl chloride;toluene
PubChem CID174958428
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name2-methylpropanoyl chloride;toluene
SMILESCC(C)C(=O)Cl.Cc1ccccc1
InChIInChI=1S/C7H8.C4H7ClO/c1-7-5-3-2-4-6-7;1-3(2)4(5)6/h2-6H,1H3;3H,1-2H3
InChIKeyMWZUNVDIWAFRDE-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methylpropanoyl chloride;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropanoic acid;toluene;trihydrochloride
CID 174408156
2,4-dimethylpentan-3-one;toluene
CID 68919843
2-aminopropanoic acid;toluene
CID 18362169
2-methylpropanoic acid;1,4-xylene
CID 142846820
acetic acid;benzene;ethane;toluene
CID 90764441
acetic acid;toluene;hydrate
CID 158738724
ethaneperoxoic acid;toluene
CID 158922326
chloromethane;toluene
CID 178022822
methylcyclotriacontapentadecaene
CID 101240530
titanium(2+);toluene
CID 22023820
benzene;toluene
CID 158487474
sodium;propan-2-one;toluene;hydroxide
CID 174689078

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyl chloride;toluene?
The IUPAC name of 2-methylpropanoyl chloride;toluene (CID 174958428) is 2-methylpropanoyl chloride;toluene.
What is the SMILES notation for 2-methylpropanoyl chloride;toluene?
The canonical SMILES for 2-methylpropanoyl chloride;toluene is CC(C)C(=O)Cl.Cc1ccccc1.
What is the InChIKey of 2-methylpropanoyl chloride;toluene?
The InChIKey is MWZUNVDIWAFRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C4H7ClO/c1-7-5-3-2-4-6-7;1-3(2)4(5)6/h2-6H,1H3;3H,1-2H3.
What are the key properties of 2-methylpropanoyl chloride;toluene?
2-methylpropanoyl chloride;toluene has a molecular weight of 198.69 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoyl chloride;toluene is sourced from PubChem (CID 174958428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).