acetonitrile;benzene-1,3,5-tricarbonyl chloride

C11H6Cl3NO3 — CID 175195500

IUPACacetonitrile;benzene-1,3,5-tricarbonyl chloride
SMILESCC#N.O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
InChIInChI=1S/C9H3Cl3O3.C2H3N/c10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15;1-2-3/h1-3H;1H3
InChIKeyXCTAAQJRGYWIBI-UHFFFAOYSA-N
MW306.53 g/mol
LogP3.35
Rot. Bonds3

About acetonitrile;benzene-1,3,5-tricarbonyl chloride

acetonitrile;benzene-1,3,5-tricarbonyl chloride (PubChem CID 175195500) has the molecular formula C11H6Cl3NO3 and a molecular weight of 306.53 g/mol. Its IUPAC name is acetonitrile;benzene-1,3,5-tricarbonyl chloride.

Molecular Properties

Compound Nameacetonitrile;benzene-1,3,5-tricarbonyl chloride
PubChem CID175195500
Molecular FormulaC11H6Cl3NO3
Molecular Weight306.53 g/mol
Exact Mass304.94
IUPAC Nameacetonitrile;benzene-1,3,5-tricarbonyl chloride
SMILESCC#N.O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
InChIInChI=1S/C9H3Cl3O3.C2H3N/c10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15;1-2-3/h1-3H;1H3
InChIKeyXCTAAQJRGYWIBI-UHFFFAOYSA-N
XLogP3.35
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;benzene-1,3,5-tricarbonyl chloride?
The IUPAC name of acetonitrile;benzene-1,3,5-tricarbonyl chloride (CID 175195500) is acetonitrile;benzene-1,3,5-tricarbonyl chloride.
What is the SMILES notation for acetonitrile;benzene-1,3,5-tricarbonyl chloride?
The canonical SMILES for acetonitrile;benzene-1,3,5-tricarbonyl chloride is CC#N.O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1.
What is the InChIKey of acetonitrile;benzene-1,3,5-tricarbonyl chloride?
The InChIKey is XCTAAQJRGYWIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl3O3.C2H3N/c10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15;1-2-3/h1-3H;1H3.
What are the key properties of acetonitrile;benzene-1,3,5-tricarbonyl chloride?
acetonitrile;benzene-1,3,5-tricarbonyl chloride has a molecular weight of 306.53 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;benzene-1,3,5-tricarbonyl chloride is sourced from PubChem (CID 175195500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).