2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium

C17H12Cl4N2O4 — CID 139146325

IUPAC2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium
SMILESO=C(O)c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.c1c[nH][nH+]c1
InChIInChI=1S/2C7H4Cl2O2.C3H4N2/c2*8-4-2-1-3-5(9)6(4)7(10)11;1-2-4-5-3-1/h2*1-3H,(H,10,11);1-3H,(H,4,5)
InChIKeyYFONAKQAMCXPRX-UHFFFAOYSA-N
MW450.11 g/mol
LogP3.88
Rot. Bonds2

About 2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium

2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium (PubChem CID 139146325) has the molecular formula C17H12Cl4N2O4 and a molecular weight of 450.11 g/mol. Its IUPAC name is 2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium.

Molecular Properties

Compound Name2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium
PubChem CID139146325
Molecular FormulaC17H12Cl4N2O4
Molecular Weight450.11 g/mol
Exact Mass447.96
IUPAC Name2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium
SMILESO=C(O)c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.c1c[nH][nH+]c1
InChIInChI=1S/2C7H4Cl2O2.C3H4N2/c2*8-4-2-1-3-5(9)6(4)7(10)11;1-2-4-5-3-1/h2*1-3H,(H,10,11);1-3H,(H,4,5)
InChIKeyYFONAKQAMCXPRX-UHFFFAOYSA-N
XLogP3.88
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.11
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium?
The IUPAC name of 2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium (CID 139146325) is 2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium.
What is the SMILES notation for 2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium?
The canonical SMILES for 2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium is O=C(O)c1c(Cl)cccc1Cl.O=C([O-])c1c(Cl)cccc1Cl.c1c[nH][nH+]c1.
What is the InChIKey of 2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium?
The InChIKey is YFONAKQAMCXPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H4Cl2O2.C3H4N2/c2*8-4-2-1-3-5(9)6(4)7(10)11;1-2-4-5-3-1/h2*1-3H,(H,10,11);1-3H,(H,4,5).
What are the key properties of 2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium?
2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium has a molecular weight of 450.11 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichlorobenzoate;2,6-dichlorobenzoic acid;1H-pyrazol-2-ium is sourced from PubChem (CID 139146325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).