methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate

C10H11Cl2NO4 — CID 171895342

IUPACmethyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(Cl)cnc1Cl
InChIInChI=1S/C10H11Cl2NO4/c1-17-8(15)3-7(14)9(16)6-2-5(11)4-13-10(6)12/h2,4,7,9,14,16H,3H2,1H3
InChIKeyMLRDXVZOXJWDEB-UHFFFAOYSA-N
MW280.11 g/mol
LogP1.35
Rot. Bonds4

About methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate

methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate (PubChem CID 171895342) has the molecular formula C10H11Cl2NO4 and a molecular weight of 280.11 g/mol. Its IUPAC name is methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate
PubChem CID171895342
Molecular FormulaC10H11Cl2NO4
Molecular Weight280.11 g/mol
Exact Mass279.01
IUPAC Namemethyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1cc(Cl)cnc1Cl
InChIInChI=1S/C10H11Cl2NO4/c1-17-8(15)3-7(14)9(16)6-2-5(11)4-13-10(6)12/h2,4,7,9,14,16H,3H2,1H3
InChIKeyMLRDXVZOXJWDEB-UHFFFAOYSA-N
XLogP1.35
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895962
ethyl 4-(2-amino-5-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897021
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
3-(2,5-dichloro-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170823721
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669
methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate
CID 171895389
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid
CID 171896472
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
CID 171895954
methyl 3,4-dihydroxy-4-(2-methoxy-3-pyridinyl)butanoate
CID 171895384
methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896095
6-amino-5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyridine-3-carboxylic acid
CID 171895967

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate (CID 171895342) is methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1cc(Cl)cnc1Cl.
What is the InChIKey of methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate?
The InChIKey is MLRDXVZOXJWDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO4/c1-17-8(15)3-7(14)9(16)6-2-5(11)4-13-10(6)12/h2,4,7,9,14,16H,3H2,1H3.
What are the key properties of methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate?
methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate has a molecular weight of 280.11 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).