methyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate

C16H17ClN2O2 — CID 23462991

IUPACmethyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OC)cc1-c1ccncc1
InChIInChI=1S/C16H17ClN2O2/c1-3-4-5-14-12(11-6-8-18-9-7-11)10-13(15(17)19-14)16(20)21-2/h6-10H,3-5H2,1-2H3
InChIKeyWHTSEWDEUNIVMR-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.93
Rot. Bonds5

About methyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate

methyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate (PubChem CID 23462991) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is methyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate
PubChem CID23462991
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Namemethyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OC)cc1-c1ccncc1
InChIInChI=1S/C16H17ClN2O2/c1-3-4-5-14-12(11-6-8-18-9-7-11)10-13(15(17)19-14)16(20)21-2/h6-10H,3-5H2,1-2H3
InChIKeyWHTSEWDEUNIVMR-UHFFFAOYSA-N
XLogP3.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.93
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 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate?
The IUPAC name of methyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate (CID 23462991) is methyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate is CCCCc1nc(Cl)c(C(=O)OC)cc1-c1ccncc1.
What is the InChIKey of methyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate?
The InChIKey is WHTSEWDEUNIVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-3-4-5-14-12(11-6-8-18-9-7-11)10-13(15(17)19-14)16(20)21-2/h6-10H,3-5H2,1-2H3.
What are the key properties of methyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate?
methyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate has a molecular weight of 304.78 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butyl-2-chloro-5-pyridin-4-ylpyridine-3-carboxylate is sourced from PubChem (CID 23462991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).