chloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate

C19H25Cl3N2O5 — CID 164952426

IUPACchloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate
SMILESC.CCc1ccnc(C(=O)OC)c1.COC(=O)c1cc(CO)ccn1.ClC(Cl)Cl
InChIInChI=1S/C9H11NO2.C8H9NO3.CHCl3.CH4/c1-3-7-4-5-10-8(6-7)9(11)12-2;1-12-8(11)7-4-6(5-10)2-3-9-7;2-1(3)4;/h4-6H,3H2,1-2H3;2-4,10H,5H2,1H3;1H;1H4
InChIKeyASJHFWWTCXJVRA-UHFFFAOYSA-N
MW467.78 g/mol
LogP4.41
Rot. Bonds4

About chloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate

chloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate (PubChem CID 164952426) has the molecular formula C19H25Cl3N2O5 and a molecular weight of 467.78 g/mol. Its IUPAC name is chloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namechloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate
PubChem CID164952426
Molecular FormulaC19H25Cl3N2O5
Molecular Weight467.78 g/mol
Exact Mass466.08
IUPAC Namechloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate
SMILESC.CCc1ccnc(C(=O)OC)c1.COC(=O)c1cc(CO)ccn1.ClC(Cl)Cl
InChIInChI=1S/C9H11NO2.C8H9NO3.CHCl3.CH4/c1-3-7-4-5-10-8(6-7)9(11)12-2;1-12-8(11)7-4-6(5-10)2-3-9-7;2-1(3)4;/h4-6H,3H2,1-2H3;2-4,10H,5H2,1H3;1H;1H4
InChIKeyASJHFWWTCXJVRA-UHFFFAOYSA-N
XLogP4.41
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.78
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate?
The IUPAC name of chloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate (CID 164952426) is chloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate.
What is the SMILES notation for chloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate?
The canonical SMILES for chloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate is C.CCc1ccnc(C(=O)OC)c1.COC(=O)c1cc(CO)ccn1.ClC(Cl)Cl.
What is the InChIKey of chloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate?
The InChIKey is ASJHFWWTCXJVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C8H9NO3.CHCl3.CH4/c1-3-7-4-5-10-8(6-7)9(11)12-2;1-12-8(11)7-4-6(5-10)2-3-9-7;2-1(3)4;/h4-6H,3H2,1-2H3;2-4,10H,5H2,1H3;1H;1H4.
What are the key properties of chloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate?
chloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate has a molecular weight of 467.78 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;methane;methyl 4-ethylpyridine-2-carboxylate;methyl 4-(hydroxymethyl)pyridine-2-carboxylate is sourced from PubChem (CID 164952426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).