methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid

C23H18N4O4 — CID 135242359

IUPACmethyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid
SMILESCOC(=O)c1cccc(-c2ccccn2)n1.O=C(O)c1cccc(-c2ccccn2)n1
InChIInChI=1S/C12H10N2O2.C11H8N2O2/c1-16-12(15)11-7-4-6-10(14-11)9-5-2-3-8-13-9;14-11(15)10-6-3-5-9(13-10)8-4-1-2-7-12-8/h2-8H,1H3;1-7H,(H,14,15)
InChIKeyMVMODAFRVNYXIZ-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.77
Rot. Bonds4

About methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid

methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid (PubChem CID 135242359) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid.

Molecular Properties

Compound Namemethyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid
PubChem CID135242359
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Namemethyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid
SMILESCOC(=O)c1cccc(-c2ccccn2)n1.O=C(O)c1cccc(-c2ccccn2)n1
InChIInChI=1S/C12H10N2O2.C11H8N2O2/c1-16-12(15)11-7-4-6-10(14-11)9-5-2-3-8-13-9;14-11(15)10-6-3-5-9(13-10)8-4-1-2-7-12-8/h2-8H,1H3;1-7H,(H,14,15)
InChIKeyMVMODAFRVNYXIZ-UHFFFAOYSA-N
XLogP3.77
TPSA115.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid?
The IUPAC name of methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid (CID 135242359) is methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid.
What is the SMILES notation for methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid?
The canonical SMILES for methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid is COC(=O)c1cccc(-c2ccccn2)n1.O=C(O)c1cccc(-c2ccccn2)n1.
What is the InChIKey of methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid?
The InChIKey is MVMODAFRVNYXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2.C11H8N2O2/c1-16-12(15)11-7-4-6-10(14-11)9-5-2-3-8-13-9;14-11(15)10-6-3-5-9(13-10)8-4-1-2-7-12-8/h2-8H,1H3;1-7H,(H,14,15).
What are the key properties of methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid?
methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid has a molecular weight of 414.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-pyridin-2-ylpyridine-2-carboxylate;6-pyridin-2-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 135242359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).