methyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate

C12H17NO2 — CID 10679843

IUPACmethyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1C=CC(C2=CCCCC2)C1
InChIInChI=1S/C12H17NO2/c1-15-12(14)13-8-7-11(9-13)10-5-3-2-4-6-10/h5,7-8,11H,2-4,6,9H2,1H3
InChIKeyIDTBKNKXZRCMPU-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.70
Rot. Bonds1

About methyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate

methyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate (PubChem CID 10679843) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate
PubChem CID10679843
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1C=CC(C2=CCCCC2)C1
InChIInChI=1S/C12H17NO2/c1-15-12(14)13-8-7-11(9-13)10-5-3-2-4-6-10/h5,7-8,11H,2-4,6,9H2,1H3
InChIKeyIDTBKNKXZRCMPU-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of methyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate (CID 10679843) is methyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for methyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for methyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate is COC(=O)N1C=CC(C2=CCCCC2)C1.
What is the InChIKey of methyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is IDTBKNKXZRCMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-15-12(14)13-8-7-11(9-13)10-5-3-2-4-6-10/h5,7-8,11H,2-4,6,9H2,1H3.
What are the key properties of methyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate?
methyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclohexen-1-yl)-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 10679843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).