2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide

C12H8Cl2N2O5 — CID 139060669

IUPAC2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide
SMILESNC(=O)c1cccc[nH+]1.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C6H2Cl2O4.C6H6N2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;7-6(9)5-3-1-2-4-8-5/h9,12H;1-4H,(H2,7,9)
InChIKeyVGZASTDAZGCQCO-UHFFFAOYSA-N
MW331.11 g/mol
LogP-0.44
Rot. Bonds1

About 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide

2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide (PubChem CID 139060669) has the molecular formula C12H8Cl2N2O5 and a molecular weight of 331.11 g/mol. Its IUPAC name is 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide
PubChem CID139060669
Molecular FormulaC12H8Cl2N2O5
Molecular Weight331.11 g/mol
Exact Mass329.98
IUPAC Name2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide
SMILESNC(=O)c1cccc[nH+]1.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C6H2Cl2O4.C6H6N2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;7-6(9)5-3-1-2-4-8-5/h9,12H;1-4H,(H2,7,9)
InChIKeyVGZASTDAZGCQCO-UHFFFAOYSA-N
XLogP-0.44
TPSA134.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide?
The IUPAC name of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide (CID 139060669) is 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide?
The canonical SMILES for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide is NC(=O)c1cccc[nH+]1.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl.
What is the InChIKey of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide?
The InChIKey is VGZASTDAZGCQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2O4.C6H6N2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;7-6(9)5-3-1-2-4-8-5/h9,12H;1-4H,(H2,7,9).
What are the key properties of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide?
2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide has a molecular weight of 331.11 g/mol, XLogP of -0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 139060669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).