1-cyanohexane-1,3,5-tricarbonyl chloride

C10H10Cl3NO3 — CID 87919993

IUPAC1-cyanohexane-1,3,5-tricarbonyl chloride
SMILESCC(CC(CC(C#N)C(=O)Cl)C(=O)Cl)C(=O)Cl
InChIInChI=1S/C10H10Cl3NO3/c1-5(8(11)15)2-6(9(12)16)3-7(4-14)10(13)17/h5-7H,2-3H2,1H3
InChIKeyXKYFRTQOSOAOLP-UHFFFAOYSA-N
MW298.55 g/mol
LogP2.45
Rot. Bonds7

About 1-cyanohexane-1,3,5-tricarbonyl chloride

1-cyanohexane-1,3,5-tricarbonyl chloride (PubChem CID 87919993) has the molecular formula C10H10Cl3NO3 and a molecular weight of 298.55 g/mol. Its IUPAC name is 1-cyanohexane-1,3,5-tricarbonyl chloride.

Molecular Properties

Compound Name1-cyanohexane-1,3,5-tricarbonyl chloride
PubChem CID87919993
Molecular FormulaC10H10Cl3NO3
Molecular Weight298.55 g/mol
Exact Mass296.97
IUPAC Name1-cyanohexane-1,3,5-tricarbonyl chloride
SMILESCC(CC(CC(C#N)C(=O)Cl)C(=O)Cl)C(=O)Cl
InChIInChI=1S/C10H10Cl3NO3/c1-5(8(11)15)2-6(9(12)16)3-7(4-14)10(13)17/h5-7H,2-3H2,1H3
InChIKeyXKYFRTQOSOAOLP-UHFFFAOYSA-N
XLogP2.45
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.55
LogP ≤ 52.45
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 1-cyanohexane-1,3,5-tricarbonyl chloride?
The IUPAC name of 1-cyanohexane-1,3,5-tricarbonyl chloride (CID 87919993) is 1-cyanohexane-1,3,5-tricarbonyl chloride.
What is the SMILES notation for 1-cyanohexane-1,3,5-tricarbonyl chloride?
The canonical SMILES for 1-cyanohexane-1,3,5-tricarbonyl chloride is CC(CC(CC(C#N)C(=O)Cl)C(=O)Cl)C(=O)Cl.
What is the InChIKey of 1-cyanohexane-1,3,5-tricarbonyl chloride?
The InChIKey is XKYFRTQOSOAOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3NO3/c1-5(8(11)15)2-6(9(12)16)3-7(4-14)10(13)17/h5-7H,2-3H2,1H3.
What are the key properties of 1-cyanohexane-1,3,5-tricarbonyl chloride?
1-cyanohexane-1,3,5-tricarbonyl chloride has a molecular weight of 298.55 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanohexane-1,3,5-tricarbonyl chloride is sourced from PubChem (CID 87919993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).