2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate

C14H8Cl4N3O3- — CID 135582491

IUPAC2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate
SMILESC/C(=N\Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)c1cc(Cl)ccc1[O-]
InChIInChI=1S/C14H9Cl4N3O3/c1-5(7-4-6(15)2-3-8(7)22)20-21-11-9(16)12(14(23)24)19-13(18)10(11)17/h2-4,22H,1H3,(H,19,21)(H,23,24)/p-1/b20-5+
InChIKeyLDBZWYUDTRUNFQ-DENHBWNVSA-M
MW408.05 g/mol
LogP4.30
Rot. Bonds4

About 2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate

2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate (PubChem CID 135582491) has the molecular formula C14H8Cl4N3O3- and a molecular weight of 408.05 g/mol. Its IUPAC name is 2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate.

Molecular Properties

Compound Name2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate
PubChem CID135582491
Molecular FormulaC14H8Cl4N3O3-
Molecular Weight408.05 g/mol
Exact Mass405.93
IUPAC Name2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate
SMILESC/C(=N\Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)c1cc(Cl)ccc1[O-]
InChIInChI=1S/C14H9Cl4N3O3/c1-5(7-4-6(15)2-3-8(7)22)20-21-11-9(16)12(14(23)24)19-13(18)10(11)17/h2-4,22H,1H3,(H,19,21)(H,23,24)/p-1/b20-5+
InChIKeyLDBZWYUDTRUNFQ-DENHBWNVSA-M
XLogP4.30
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.05
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate 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-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate?
The IUPAC name of 2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate (CID 135582491) is 2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate.
What is the SMILES notation for 2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate?
The canonical SMILES for 2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate is C/C(=N\Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)c1cc(Cl)ccc1[O-].
What is the InChIKey of 2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate?
The InChIKey is LDBZWYUDTRUNFQ-DENHBWNVSA-M. The full InChI is InChI=1S/C14H9Cl4N3O3/c1-5(7-4-6(15)2-3-8(7)22)20-21-11-9(16)12(14(23)24)19-13(18)10(11)17/h2-4,22H,1H3,(H,19,21)(H,23,24)/p-1/b20-5+.
What are the key properties of 2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate?
2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate has a molecular weight of 408.05 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(2-carboxy-3,5,6-trichloro-4-pyridinyl)amino]-C-methylcarbonimidoyl]-4-chlorophenolate is sourced from PubChem (CID 135582491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).