methyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate

C12H17NO3 — CID 15857421

IUPACmethyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=CC(=O)N(C2CCCCC2)C1
InChIInChI=1S/C12H17NO3/c1-16-12(15)9-7-11(14)13(8-9)10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3
InChIKeyDLVDXQYEFHQAEK-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.26
Rot. Bonds2

About methyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 15857421) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID15857421
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=CC(=O)N(C2CCCCC2)C1
InChIInChI=1S/C12H17NO3/c1-16-12(15)9-7-11(14)13(8-9)10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3
InChIKeyDLVDXQYEFHQAEK-UHFFFAOYSA-N
XLogP1.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate (CID 15857421) is methyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=CC(=O)N(C2CCCCC2)C1.
What is the InChIKey of methyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is DLVDXQYEFHQAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-16-12(15)9-7-11(14)13(8-9)10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3.
What are the key properties of methyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 15857421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).