methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate

C11H17NO3 — CID 156572790

IUPACmethyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(C)C=CC(C)(C(N)=O)CC1
InChIInChI=1S/C11H17NO3/c1-10(8(12)13)4-6-11(2,7-5-10)9(14)15-3/h4,6H,5,7H2,1-3H3,(H2,12,13)
InChIKeyMQTYVTVOPKCJPH-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.01
Rot. Bonds2

About methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate

methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate (PubChem CID 156572790) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate
PubChem CID156572790
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(C)C=CC(C)(C(N)=O)CC1
InChIInChI=1S/C11H17NO3/c1-10(8(12)13)4-6-11(2,7-5-10)9(14)15-3/h4,6H,5,7H2,1-3H3,(H2,12,13)
InChIKeyMQTYVTVOPKCJPH-UHFFFAOYSA-N
XLogP1.01
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate (CID 156572790) is methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate is COC(=O)C1(C)C=CC(C)(C(N)=O)CC1.
What is the InChIKey of methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is MQTYVTVOPKCJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-10(8(12)13)4-6-11(2,7-5-10)9(14)15-3/h4,6H,5,7H2,1-3H3,(H2,12,13).
What are the key properties of methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate?
methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 156572790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).