2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid

C11H11Cl2NO4 — CID 116519906

IUPAC2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1cnc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H11Cl2NO4/c1-2-18-11(17)7(10(15)16)3-6-5-14-9(13)4-8(6)12/h4-5,7H,2-3H2,1H3,(H,15,16)
InChIKeyTTXIPDAQZUFQSH-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.19
Rot. Bonds5

About 2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid

2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid (PubChem CID 116519906) has the molecular formula C11H11Cl2NO4 and a molecular weight of 292.12 g/mol. Its IUPAC name is 2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid
PubChem CID116519906
Molecular FormulaC11H11Cl2NO4
Molecular Weight292.12 g/mol
Exact Mass291.01
IUPAC Name2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1cnc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H11Cl2NO4/c1-2-18-11(17)7(10(15)16)3-6-5-14-9(13)4-8(6)12/h4-5,7H,2-3H2,1H3,(H,15,16)
InChIKeyTTXIPDAQZUFQSH-UHFFFAOYSA-N
XLogP2.19
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.19
H-Bond Donors ≤ 51
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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Related Compounds

diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate
CID 116519757
2-amino-3-(4,6-dichloro-3-pyridinyl)propanoic acid
CID 130041515
ethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]-2-methylbut-3-enoate
CID 102639223
3-(4,6-dichloro-3-pyridinyl)propanoic acid
CID 116519709
ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492005
ethyl (2R)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492004
ethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125491695
ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate
CID 70461188
ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate
CID 58836585
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
2-(2,5-dichloropyridine-4-carbonyl)butanoic acid
CID 89312309

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of 2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid (CID 116519906) is 2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for 2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid is CCOC(=O)C(Cc1cnc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid?
The InChIKey is TTXIPDAQZUFQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO4/c1-2-18-11(17)7(10(15)16)3-6-5-14-9(13)4-8(6)12/h4-5,7H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid?
2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid has a molecular weight of 292.12 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 116519906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).