[3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium

C15H12Cl2FN2O4+ — CID 160955343

IUPAC[3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium
SMILESCOc1cc([OH2+])cc(C/N=C/c2c(F)c(Cl)nc(Cl)c2C(=O)O)c1
InChIInChI=1S/C15H11Cl2FN2O4/c1-24-9-3-7(2-8(21)4-9)5-19-6-10-11(15(22)23)13(16)20-14(17)12(10)18/h2-4,6,21H,5H2,1H3,(H,22,23)/p+1/b19-6+
InChIKeySWHSKLLMOGICPG-KPSZGOFPSA-O
MW374.18 g/mol
LogP3.29
Rot. Bonds5

About [3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium

[3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium (PubChem CID 160955343) has the molecular formula C15H12Cl2FN2O4+ and a molecular weight of 374.18 g/mol. Its IUPAC name is [3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium.

Molecular Properties

Compound Name[3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium
PubChem CID160955343
Molecular FormulaC15H12Cl2FN2O4+
Molecular Weight374.18 g/mol
Exact Mass373.02
IUPAC Name[3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium
SMILESCOc1cc([OH2+])cc(C/N=C/c2c(F)c(Cl)nc(Cl)c2C(=O)O)c1
InChIInChI=1S/C15H11Cl2FN2O4/c1-24-9-3-7(2-8(21)4-9)5-19-6-10-11(15(22)23)13(16)20-14(17)12(10)18/h2-4,6,21H,5H2,1H3,(H,22,23)/p+1/b19-6+
InChIKeySWHSKLLMOGICPG-KPSZGOFPSA-O
XLogP3.29
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium 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 [3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium?
The IUPAC name of [3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium (CID 160955343) is [3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium.
What is the SMILES notation for [3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium?
The canonical SMILES for [3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium is COc1cc([OH2+])cc(C/N=C/c2c(F)c(Cl)nc(Cl)c2C(=O)O)c1.
What is the InChIKey of [3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium?
The InChIKey is SWHSKLLMOGICPG-KPSZGOFPSA-O. The full InChI is InChI=1S/C15H11Cl2FN2O4/c1-24-9-3-7(2-8(21)4-9)5-19-6-10-11(15(22)23)13(16)20-14(17)12(10)18/h2-4,6,21H,5H2,1H3,(H,22,23)/p+1/b19-6+.
What are the key properties of [3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium?
[3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium has a molecular weight of 374.18 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium is sourced from PubChem (CID 160955343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).