methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate

C14H17BrN2O3 — CID 58577910

IUPACmethyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)Nc2ccc(Br)cn2)CC1
InChIInChI=1S/C14H17BrN2O3/c1-20-14(19)10-4-2-9(3-5-10)13(18)17-12-7-6-11(15)8-16-12/h6-10H,2-5H2,1H3,(H,16,17,18)
InChIKeyGZFGTASWNSJRJY-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.76
Rot. Bonds3

About methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate

methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 58577910) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID58577910
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Namemethyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)Nc2ccc(Br)cn2)CC1
InChIInChI=1S/C14H17BrN2O3/c1-20-14(19)10-4-2-9(3-5-10)13(18)17-12-7-6-11(15)8-16-12/h6-10H,2-5H2,1H3,(H,16,17,18)
InChIKeyGZFGTASWNSJRJY-UHFFFAOYSA-N
XLogP2.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.76
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-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate (CID 58577910) is methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)Nc2ccc(Br)cn2)CC1.
What is the InChIKey of methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is GZFGTASWNSJRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-20-14(19)10-4-2-9(3-5-10)13(18)17-12-7-6-11(15)8-16-12/h6-10H,2-5H2,1H3,(H,16,17,18).
What are the key properties of methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate?
methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 341.21 g/mol, XLogP of 2.76, 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-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58577910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).