[3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate

C11H15NO2 — CID 139506523

IUPAC[3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate
SMILESCNC1=CC=C(C)C=C(COC=O)C1
InChIInChI=1S/C11H15NO2/c1-9-3-4-11(12-2)6-10(5-9)7-14-8-13/h3-5,8,12H,6-7H2,1-2H3
InChIKeyHMBIPVWBXDRNDX-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.54
Rot. Bonds4

About [3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate

[3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate (PubChem CID 139506523) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is [3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate.

Molecular Properties

Compound Name[3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate
PubChem CID139506523
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name[3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate
SMILESCNC1=CC=C(C)C=C(COC=O)C1
InChIInChI=1S/C11H15NO2/c1-9-3-4-11(12-2)6-10(5-9)7-14-8-13/h3-5,8,12H,6-7H2,1-2H3
InChIKeyHMBIPVWBXDRNDX-UHFFFAOYSA-N
XLogP1.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E,3Z)-2-ethylidene-5-(methylamino)hexa-3,5-dienyl] formate
CID 146187277

Frequently Asked Questions

What is the IUPAC name of [3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate?
The IUPAC name of [3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate (CID 139506523) is [3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate.
What is the SMILES notation for [3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate?
The canonical SMILES for [3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate is CNC1=CC=C(C)C=C(COC=O)C1.
What is the InChIKey of [3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate?
The InChIKey is HMBIPVWBXDRNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-9-3-4-11(12-2)6-10(5-9)7-14-8-13/h3-5,8,12H,6-7H2,1-2H3.
What are the key properties of [3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate?
[3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate has a molecular weight of 193.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-yl]methyl formate is sourced from PubChem (CID 139506523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).