methyl 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate

C16H22Cl2N2O2 — CID 87340535

IUPACmethyl 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(N)c(CC2CCCCCCC2)c1Cl
InChIInChI=1S/C16H22Cl2N2O2/c1-22-16(21)14-12(17)11(13(19)15(18)20-14)9-10-7-5-3-2-4-6-8-10/h10H,2-9,19H2,1H3
InChIKeyZOTKISALCNNMLY-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.66
Rot. Bonds3

About methyl 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate

methyl 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate (PubChem CID 87340535) has the molecular formula C16H22Cl2N2O2 and a molecular weight of 345.27 g/mol. Its IUPAC name is methyl 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate
PubChem CID87340535
Molecular FormulaC16H22Cl2N2O2
Molecular Weight345.27 g/mol
Exact Mass344.11
IUPAC Namemethyl 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(N)c(CC2CCCCCCC2)c1Cl
InChIInChI=1S/C16H22Cl2N2O2/c1-22-16(21)14-12(17)11(13(19)15(18)20-14)9-10-7-5-3-2-4-6-8-10/h10H,2-9,19H2,1H3
InChIKeyZOTKISALCNNMLY-UHFFFAOYSA-N
XLogP4.66
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.66
H-Bond Donors ≤ 51
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 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate (CID 87340535) is methyl 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate is COC(=O)c1nc(Cl)c(N)c(CC2CCCCCCC2)c1Cl.
What is the InChIKey of methyl 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate?
The InChIKey is ZOTKISALCNNMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2/c1-22-16(21)14-12(17)11(13(19)15(18)20-14)9-10-7-5-3-2-4-6-8-10/h10H,2-9,19H2,1H3.
What are the key properties of methyl 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate?
methyl 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate has a molecular weight of 345.27 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3,6-dichloro-4-(cyclooctylmethyl)pyridine-2-carboxylate is sourced from PubChem (CID 87340535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).