4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate

C15H13ClN3O4- — CID 135813789

IUPAC4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate
SMILESCc1ncc(CO)c(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)c1[O-]
InChIInChI=1S/C15H14ClN3O4/c1-8-14(21)12(9(7-20)5-17-8)6-18-19-10-2-3-13(16)11(4-10)15(22)23/h2-6,19-21H,7H2,1H3,(H,22,23)/p-1/b18-6+
InChIKeyKABPQFJEOBWCQL-NGYBGAFCSA-M
MW334.74 g/mol
LogP1.75
Rot. Bonds5

About 4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate

4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate (PubChem CID 135813789) has the molecular formula C15H13ClN3O4- and a molecular weight of 334.74 g/mol. Its IUPAC name is 4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate.

Molecular Properties

Compound Name4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate
PubChem CID135813789
Molecular FormulaC15H13ClN3O4-
Molecular Weight334.74 g/mol
Exact Mass334.06
IUPAC Name4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate
SMILESCc1ncc(CO)c(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)c1[O-]
InChIInChI=1S/C15H14ClN3O4/c1-8-14(21)12(9(7-20)5-17-8)6-18-19-10-2-3-13(16)11(4-10)15(22)23/h2-6,19-21H,7H2,1H3,(H,22,23)/p-1/b18-6+
InChIKeyKABPQFJEOBWCQL-NGYBGAFCSA-M
XLogP1.75
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.74
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate?
The IUPAC name of 4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate (CID 135813789) is 4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate.
What is the SMILES notation for 4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate?
The canonical SMILES for 4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate is Cc1ncc(CO)c(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)c1[O-].
What is the InChIKey of 4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate?
The InChIKey is KABPQFJEOBWCQL-NGYBGAFCSA-M. The full InChI is InChI=1S/C15H14ClN3O4/c1-8-14(21)12(9(7-20)5-17-8)6-18-19-10-2-3-13(16)11(4-10)15(22)23/h2-6,19-21H,7H2,1H3,(H,22,23)/p-1/b18-6+.
What are the key properties of 4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate?
4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate has a molecular weight of 334.74 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(3-carboxy-4-chlorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-olate is sourced from PubChem (CID 135813789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).