3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid

C11H12Cl2N2O3 — CID 154629739

IUPAC3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid
SMILESCC(C)ON=C(CC(=O)O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2N2O3/c1-6(2)18-15-9(4-10(16)17)11-8(13)3-7(12)5-14-11/h3,5-6H,4H2,1-2H3,(H,16,17)
InChIKeyDHSQBUGJFMCGIT-UHFFFAOYSA-N
MW291.13 g/mol
LogP2.99
Rot. Bonds5

About 3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid

3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid (PubChem CID 154629739) has the molecular formula C11H12Cl2N2O3 and a molecular weight of 291.13 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid.

Molecular Properties

Compound Name3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid
PubChem CID154629739
Molecular FormulaC11H12Cl2N2O3
Molecular Weight291.13 g/mol
Exact Mass290.02
IUPAC Name3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid
SMILESCC(C)ON=C(CC(=O)O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2N2O3/c1-6(2)18-15-9(4-10(16)17)11-8(13)3-7(12)5-14-11/h3,5-6H,4H2,1-2H3,(H,16,17)
InChIKeyDHSQBUGJFMCGIT-UHFFFAOYSA-N
XLogP2.99
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid?
The IUPAC name of 3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid (CID 154629739) is 3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid.
What is the SMILES notation for 3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid?
The canonical SMILES for 3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid is CC(C)ON=C(CC(=O)O)c1ncc(Cl)cc1Cl.
What is the InChIKey of 3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid?
The InChIKey is DHSQBUGJFMCGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3/c1-6(2)18-15-9(4-10(16)17)11-8(13)3-7(12)5-14-11/h3,5-6H,4H2,1-2H3,(H,16,17).
What are the key properties of 3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid?
3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid has a molecular weight of 291.13 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid is sourced from PubChem (CID 154629739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).