methyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate

C10H8Cl2N2O3 — CID 59578614

IUPACmethyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate
SMILES[C-]#[N+]c1c(Cl)nc(C)c([C@H](O)C(=O)OC)c1Cl
InChIInChI=1S/C10H8Cl2N2O3/c1-4-5(8(15)10(16)17-3)6(11)7(13-2)9(12)14-4/h8,15H,1,3H3/t8-/m0/s1
InChIKeyQQUMEXQUNITKJQ-QMMMGPOBSA-N
MW275.09 g/mol
LogP2.45
Rot. Bonds2

About methyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate

methyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate (PubChem CID 59578614) has the molecular formula C10H8Cl2N2O3 and a molecular weight of 275.09 g/mol. Its IUPAC name is methyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate
PubChem CID59578614
Molecular FormulaC10H8Cl2N2O3
Molecular Weight275.09 g/mol
Exact Mass273.99
IUPAC Namemethyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate
SMILES[C-]#[N+]c1c(Cl)nc(C)c([C@H](O)C(=O)OC)c1Cl
InChIInChI=1S/C10H8Cl2N2O3/c1-4-5(8(15)10(16)17-3)6(11)7(13-2)9(12)14-4/h8,15H,1,3H3/t8-/m0/s1
InChIKeyQQUMEXQUNITKJQ-QMMMGPOBSA-N
XLogP2.45
TPSA63.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate (CID 59578614) is methyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate is [C-]#[N+]c1c(Cl)nc(C)c([C@H](O)C(=O)OC)c1Cl.
What is the InChIKey of methyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate?
The InChIKey is QQUMEXQUNITKJQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H8Cl2N2O3/c1-4-5(8(15)10(16)17-3)6(11)7(13-2)9(12)14-4/h8,15H,1,3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate?
methyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate has a molecular weight of 275.09 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4,6-dichloro-5-isocyano-2-methyl-3-pyridinyl)-2-hydroxyacetate is sourced from PubChem (CID 59578614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).