3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide

C10H9Cl2NO4 — CID 166001565

IUPAC3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide
SMILESCOc1c(Cl)c(OC)c(C#[N+][O-])c(OC)c1Cl
InChIInChI=1S/C10H9Cl2NO4/c1-15-8-5(4-13-14)9(16-2)7(12)10(17-3)6(8)11/h1-3H3
InChIKeyNSUZLPZIQXEWMB-UHFFFAOYSA-N
MW278.09 g/mol
LogP3.20
Rot. Bonds3

About 3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide

3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide (PubChem CID 166001565) has the molecular formula C10H9Cl2NO4 and a molecular weight of 278.09 g/mol. Its IUPAC name is 3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide.

Molecular Properties

Compound Name3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide
PubChem CID166001565
Molecular FormulaC10H9Cl2NO4
Molecular Weight278.09 g/mol
Exact Mass276.99
IUPAC Name3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide
SMILESCOc1c(Cl)c(OC)c(C#[N+][O-])c(OC)c1Cl
InChIInChI=1S/C10H9Cl2NO4/c1-15-8-5(4-13-14)9(16-2)7(12)10(17-3)6(8)11/h1-3H3
InChIKeyNSUZLPZIQXEWMB-UHFFFAOYSA-N
XLogP3.20
TPSA55.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide?
The IUPAC name of 3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide (CID 166001565) is 3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide.
What is the SMILES notation for 3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide?
The canonical SMILES for 3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide is COc1c(Cl)c(OC)c(C#[N+][O-])c(OC)c1Cl.
What is the InChIKey of 3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide?
The InChIKey is NSUZLPZIQXEWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO4/c1-15-8-5(4-13-14)9(16-2)7(12)10(17-3)6(8)11/h1-3H3.
What are the key properties of 3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide?
3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide has a molecular weight of 278.09 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2,4,6-trimethoxybenzonitrile oxide is sourced from PubChem (CID 166001565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).