methyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate

C13H16BrClN2O2 — CID 103583959

IUPACmethyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ncc(Br)cc2Cl)CC1
InChIInChI=1S/C13H16BrClN2O2/c1-19-13(18)8-2-4-10(5-3-8)17-12-11(15)6-9(14)7-16-12/h6-8,10H,2-5H2,1H3,(H,16,17)
InChIKeyJPQNVVBWNZZYHC-UHFFFAOYSA-N
MW347.64 g/mol
LogP3.64
Rot. Bonds3

About methyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate

methyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate (PubChem CID 103583959) has the molecular formula C13H16BrClN2O2 and a molecular weight of 347.64 g/mol. Its IUPAC name is methyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate
PubChem CID103583959
Molecular FormulaC13H16BrClN2O2
Molecular Weight347.64 g/mol
Exact Mass346.01
IUPAC Namemethyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ncc(Br)cc2Cl)CC1
InChIInChI=1S/C13H16BrClN2O2/c1-19-13(18)8-2-4-10(5-3-8)17-12-11(15)6-9(14)7-16-12/h6-8,10H,2-5H2,1H3,(H,16,17)
InChIKeyJPQNVVBWNZZYHC-UHFFFAOYSA-N
XLogP3.64
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate (CID 103583959) is methyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(Nc2ncc(Br)cc2Cl)CC1.
What is the InChIKey of methyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate?
The InChIKey is JPQNVVBWNZZYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O2/c1-19-13(18)8-2-4-10(5-3-8)17-12-11(15)6-9(14)7-16-12/h6-8,10H,2-5H2,1H3,(H,16,17).
What are the key properties of methyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate?
methyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate has a molecular weight of 347.64 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 103583959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).