2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride

C12H9Cl3N4O2 — CID 12993703

IUPAC2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl
InChIInChI=1S/C12H9Cl3N4O2/c13-9-4-3-7(11(15)20)10(14)8(9)5-18-12(21)19(17-16-18)6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyOXHYTBRUMZQWMY-UHFFFAOYSA-N
MW347.59 g/mol
LogP2.51
Rot. Bonds4

About 2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride

2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride (PubChem CID 12993703) has the molecular formula C12H9Cl3N4O2 and a molecular weight of 347.59 g/mol. Its IUPAC name is 2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride.

Molecular Properties

Compound Name2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride
PubChem CID12993703
Molecular FormulaC12H9Cl3N4O2
Molecular Weight347.59 g/mol
Exact Mass345.98
IUPAC Name2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl
InChIInChI=1S/C12H9Cl3N4O2/c13-9-4-3-7(11(15)20)10(14)8(9)5-18-12(21)19(17-16-18)6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyOXHYTBRUMZQWMY-UHFFFAOYSA-N
XLogP2.51
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.59
LogP ≤ 52.51
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-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride?
The IUPAC name of 2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride (CID 12993703) is 2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride.
What is the SMILES notation for 2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride?
The canonical SMILES for 2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride is O=C(Cl)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl.
What is the InChIKey of 2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride?
The InChIKey is OXHYTBRUMZQWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N4O2/c13-9-4-3-7(11(15)20)10(14)8(9)5-18-12(21)19(17-16-18)6-1-2-6/h3-4,6H,1-2,5H2.
What are the key properties of 2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride?
2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride has a molecular weight of 347.59 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]benzoyl chloride is sourced from PubChem (CID 12993703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).