(Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid

C10H9ClN2O4 — CID 54730621

IUPAC(Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NCc1ccc(Cl)nc1
InChIInChI=1S/C10H9ClN2O4/c11-8-2-1-6(4-12-8)5-13-9(15)3-7(14)10(16)17/h1-4,14H,5H2,(H,13,15)(H,16,17)/b7-3-
InChIKeyABEARWUUGRUQGA-CLTKARDFSA-N
MW256.64 g/mol
LogP0.88
Rot. Bonds4

About (Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54730621) has the molecular formula C10H9ClN2O4 and a molecular weight of 256.64 g/mol. Its IUPAC name is (Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54730621
Molecular FormulaC10H9ClN2O4
Molecular Weight256.64 g/mol
Exact Mass256.03
IUPAC Name(Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NCc1ccc(Cl)nc1
InChIInChI=1S/C10H9ClN2O4/c11-8-2-1-6(4-12-8)5-13-9(15)3-7(14)10(16)17/h1-4,14H,5H2,(H,13,15)(H,16,17)/b7-3-
InChIKeyABEARWUUGRUQGA-CLTKARDFSA-N
XLogP0.88
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.64
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54730621) is (Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is O=C(/C=C(\O)C(=O)O)NCc1ccc(Cl)nc1.
What is the InChIKey of (Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is ABEARWUUGRUQGA-CLTKARDFSA-N. The full InChI is InChI=1S/C10H9ClN2O4/c11-8-2-1-6(4-12-8)5-13-9(15)3-7(14)10(16)17/h1-4,14H,5H2,(H,13,15)(H,16,17)/b7-3-.
What are the key properties of (Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 256.64 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(6-chloro-3-pyridinyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54730621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).