2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid

C14H12Cl2N2O4 — CID 54037457

IUPAC2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid
SMILESCCCOC(=O)C(C#N)/C=N/c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C14H12Cl2N2O4/c1-2-5-22-14(21)8(6-17)7-18-10-4-3-9(15)11(12(10)16)13(19)20/h3-4,7-8H,2,5H2,1H3,(H,19,20)/b18-7+
InChIKeyLJYWOVOJJJHAHK-CNHKJKLMSA-N
MW343.17 g/mol
LogP3.49
Rot. Bonds6

About 2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid

2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid (PubChem CID 54037457) has the molecular formula C14H12Cl2N2O4 and a molecular weight of 343.17 g/mol. Its IUPAC name is 2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid
PubChem CID54037457
Molecular FormulaC14H12Cl2N2O4
Molecular Weight343.17 g/mol
Exact Mass342.02
IUPAC Name2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid
SMILESCCCOC(=O)C(C#N)/C=N/c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C14H12Cl2N2O4/c1-2-5-22-14(21)8(6-17)7-18-10-4-3-9(15)11(12(10)16)13(19)20/h3-4,7-8H,2,5H2,1H3,(H,19,20)/b18-7+
InChIKeyLJYWOVOJJJHAHK-CNHKJKLMSA-N
XLogP3.49
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid?
The IUPAC name of 2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid (CID 54037457) is 2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid?
The canonical SMILES for 2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid is CCCOC(=O)C(C#N)/C=N/c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid?
The InChIKey is LJYWOVOJJJHAHK-CNHKJKLMSA-N. The full InChI is InChI=1S/C14H12Cl2N2O4/c1-2-5-22-14(21)8(6-17)7-18-10-4-3-9(15)11(12(10)16)13(19)20/h3-4,7-8H,2,5H2,1H3,(H,19,20)/b18-7+.
What are the key properties of 2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid?
2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid has a molecular weight of 343.17 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-[(2-cyano-3-oxo-3-propoxypropylidene)amino]benzoic acid is sourced from PubChem (CID 54037457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).