1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate

C11H10Br2FNO4 — CID 145019296

IUPAC1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(Br)cnc1Br)C(=O)OF
InChIInChI=1S/C11H10Br2FNO4/c1-2-18-10(16)8(11(17)19-14)4-6-3-7(12)5-15-9(6)13/h3,5,8H,2,4H2,1H3
InChIKeyMIVXNSYGWZPFPY-UHFFFAOYSA-N
MW399.01 g/mol
LogP2.76
Rot. Bonds5

About 1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate

1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate (PubChem CID 145019296) has the molecular formula C11H10Br2FNO4 and a molecular weight of 399.01 g/mol. Its IUPAC name is 1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate
PubChem CID145019296
Molecular FormulaC11H10Br2FNO4
Molecular Weight399.01 g/mol
Exact Mass396.90
IUPAC Name1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(Br)cnc1Br)C(=O)OF
InChIInChI=1S/C11H10Br2FNO4/c1-2-18-10(16)8(11(17)19-14)4-6-3-7(12)5-15-9(6)13/h3,5,8H,2,4H2,1H3
InChIKeyMIVXNSYGWZPFPY-UHFFFAOYSA-N
XLogP2.76
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.01
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328
ethyl 2-(5-bromo-2-methyl-3-pyridinyl)acetate
CID 133098025
diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate
CID 116519757
diethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate
CID 175554752
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
2-[(4,6-dichloro-3-pyridinyl)methyl]-3-ethoxy-3-oxopropanoic acid
CID 116519906
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240736
ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate
CID 104800760
diethyl 2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)propanedioate
CID 138964853
diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate
CID 54568864

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate?
The IUPAC name of 1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate (CID 145019296) is 1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate is CCOC(=O)C(Cc1cc(Br)cnc1Br)C(=O)OF.
What is the InChIKey of 1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate?
The InChIKey is MIVXNSYGWZPFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2FNO4/c1-2-18-10(16)8(11(17)19-14)4-6-3-7(12)5-15-9(6)13/h3,5,8H,2,4H2,1H3.
What are the key properties of 1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate?
1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate has a molecular weight of 399.01 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate is sourced from PubChem (CID 145019296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).