methyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate

C12H16BrClN2O2 — CID 164864401

IUPACmethyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(NCCCCCCl)ccc1Br
InChIInChI=1S/C12H16BrClN2O2/c1-18-12(17)11-9(13)5-6-10(16-11)15-8-4-2-3-7-14/h5-6H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyQKQLILGNTLKFIR-UHFFFAOYSA-N
MW335.63 g/mol
LogP3.45
Rot. Bonds7

About methyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate

methyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate (PubChem CID 164864401) has the molecular formula C12H16BrClN2O2 and a molecular weight of 335.63 g/mol. Its IUPAC name is methyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate
PubChem CID164864401
Molecular FormulaC12H16BrClN2O2
Molecular Weight335.63 g/mol
Exact Mass334.01
IUPAC Namemethyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(NCCCCCCl)ccc1Br
InChIInChI=1S/C12H16BrClN2O2/c1-18-12(17)11-9(13)5-6-10(16-11)15-8-4-2-3-7-14/h5-6H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyQKQLILGNTLKFIR-UHFFFAOYSA-N
XLogP3.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate (CID 164864401) is methyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate is COC(=O)c1nc(NCCCCCCl)ccc1Br.
What is the InChIKey of methyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate?
The InChIKey is QKQLILGNTLKFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O2/c1-18-12(17)11-9(13)5-6-10(16-11)15-8-4-2-3-7-14/h5-6H,2-4,7-8H2,1H3,(H,15,16).
What are the key properties of methyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate?
methyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate has a molecular weight of 335.63 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate is sourced from PubChem (CID 164864401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).