2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride

C11H9Cl3N4O2 — CID 57437257

IUPAC2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride
SMILESCc1nnn(CCOc2c(Cl)ccc(C(=O)Cl)c2Cl)n1
InChIInChI=1S/C11H9Cl3N4O2/c1-6-15-17-18(16-6)4-5-20-10-8(12)3-2-7(9(10)13)11(14)19/h2-3H,4-5H2,1H3
InChIKeyWTORSLJEQWPUSI-UHFFFAOYSA-N
MW335.58 g/mol
LogP2.75
Rot. Bonds5

About 2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride

2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride (PubChem CID 57437257) has the molecular formula C11H9Cl3N4O2 and a molecular weight of 335.58 g/mol. Its IUPAC name is 2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride.

Molecular Properties

Compound Name2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride
PubChem CID57437257
Molecular FormulaC11H9Cl3N4O2
Molecular Weight335.58 g/mol
Exact Mass333.98
IUPAC Name2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride
SMILESCc1nnn(CCOc2c(Cl)ccc(C(=O)Cl)c2Cl)n1
InChIInChI=1S/C11H9Cl3N4O2/c1-6-15-17-18(16-6)4-5-20-10-8(12)3-2-7(9(10)13)11(14)19/h2-3H,4-5H2,1H3
InChIKeyWTORSLJEQWPUSI-UHFFFAOYSA-N
XLogP2.75
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride?
The IUPAC name of 2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride (CID 57437257) is 2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride.
What is the SMILES notation for 2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride?
The canonical SMILES for 2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride is Cc1nnn(CCOc2c(Cl)ccc(C(=O)Cl)c2Cl)n1.
What is the InChIKey of 2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride?
The InChIKey is WTORSLJEQWPUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N4O2/c1-6-15-17-18(16-6)4-5-20-10-8(12)3-2-7(9(10)13)11(14)19/h2-3H,4-5H2,1H3.
What are the key properties of 2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride?
2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride has a molecular weight of 335.58 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[2-(5-methyltetrazol-2-yl)ethoxy]benzoyl chloride is sourced from PubChem (CID 57437257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).