2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine

C14H10Cl4N2O4 — CID 139061148

IUPAC2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine
SMILESCc1cccc(N)[nH+]1.O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C8H2Cl4O4.C6H8N2/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;1-5-3-2-4-6(7)8-5/h(H,13,14)(H,15,16);2-4H,1H3,(H2,7,8)
InChIKeyVZCZCVAYGMXTHB-UHFFFAOYSA-N
MW412.06 g/mol
LogP2.75
Rot. Bonds2

About 2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine

2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine (PubChem CID 139061148) has the molecular formula C14H10Cl4N2O4 and a molecular weight of 412.06 g/mol. Its IUPAC name is 2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine.

Molecular Properties

Compound Name2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine
PubChem CID139061148
Molecular FormulaC14H10Cl4N2O4
Molecular Weight412.06 g/mol
Exact Mass409.94
IUPAC Name2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine
SMILESCc1cccc(N)[nH+]1.O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C8H2Cl4O4.C6H8N2/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;1-5-3-2-4-6(7)8-5/h(H,13,14)(H,15,16);2-4H,1H3,(H2,7,8)
InChIKeyVZCZCVAYGMXTHB-UHFFFAOYSA-N
XLogP2.75
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.06
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine?
The IUPAC name of 2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine (CID 139061148) is 2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine.
What is the SMILES notation for 2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine?
The canonical SMILES for 2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine is Cc1cccc(N)[nH+]1.O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine?
The InChIKey is VZCZCVAYGMXTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl4O4.C6H8N2/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;1-5-3-2-4-6(7)8-5/h(H,13,14)(H,15,16);2-4H,1H3,(H2,7,8).
What are the key properties of 2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine?
2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine has a molecular weight of 412.06 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-3,4,5,6-tetrachlorobenzoate;6-methylpyridin-1-ium-2-amine is sourced from PubChem (CID 139061148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).