methyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate

C16H17ClN2O2 — CID 23462978

IUPACmethyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccncc2)c(CC(C)C)nc1Cl
InChIInChI=1S/C16H17ClN2O2/c1-10(2)8-14-12(11-4-6-18-7-5-11)9-13(15(17)19-14)16(20)21-3/h4-7,9-10H,8H2,1-3H3
InChIKeyRJOXPDYZZNGAFF-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.78
Rot. Bonds4

About methyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate

methyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate (PubChem CID 23462978) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is methyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate
PubChem CID23462978
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Namemethyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccncc2)c(CC(C)C)nc1Cl
InChIInChI=1S/C16H17ClN2O2/c1-10(2)8-14-12(11-4-6-18-7-5-11)9-13(15(17)19-14)16(20)21-3/h4-7,9-10H,8H2,1-3H3
InChIKeyRJOXPDYZZNGAFF-UHFFFAOYSA-N
XLogP3.78
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate (CID 23462978) is methyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate is COC(=O)c1cc(-c2ccncc2)c(CC(C)C)nc1Cl.
What is the InChIKey of methyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate?
The InChIKey is RJOXPDYZZNGAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10(2)8-14-12(11-4-6-18-7-5-11)9-13(15(17)19-14)16(20)21-3/h4-7,9-10H,8H2,1-3H3.
What are the key properties of methyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate?
methyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate has a molecular weight of 304.78 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-(2-methylpropyl)-5-pyridin-4-ylpyridine-3-carboxylate is sourced from PubChem (CID 23462978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).