2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid

C11H11ClN2O4 — CID 173127367

IUPAC2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid
SMILESCc1nc(Cl)ccc1NC=CC(C(=O)O)C(=O)O
InChIInChI=1S/C11H11ClN2O4/c1-6-8(2-3-9(12)14-6)13-5-4-7(10(15)16)11(17)18/h2-5,7,13H,1H3,(H,15,16)(H,17,18)
InChIKeyLCGUDDOTGZWYOW-UHFFFAOYSA-N
MW270.67 g/mol
LogP1.75
Rot. Bonds5

About 2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid

2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid (PubChem CID 173127367) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is 2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid.

Molecular Properties

Compound Name2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid
PubChem CID173127367
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid
SMILESCc1nc(Cl)ccc1NC=CC(C(=O)O)C(=O)O
InChIInChI=1S/C11H11ClN2O4/c1-6-8(2-3-9(12)14-6)13-5-4-7(10(15)16)11(17)18/h2-5,7,13H,1H3,(H,15,16)(H,17,18)
InChIKeyLCGUDDOTGZWYOW-UHFFFAOYSA-N
XLogP1.75
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid?
The IUPAC name of 2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid (CID 173127367) is 2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid.
What is the SMILES notation for 2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid?
The canonical SMILES for 2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid is Cc1nc(Cl)ccc1NC=CC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid?
The InChIKey is LCGUDDOTGZWYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c1-6-8(2-3-9(12)14-6)13-5-4-7(10(15)16)11(17)18/h2-5,7,13H,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid?
2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid has a molecular weight of 270.67 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-chloro-2-methyl-3-pyridinyl)amino]ethenyl]propanedioic acid is sourced from PubChem (CID 173127367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).