1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol

C10H13NO — CID 139471458

IUPAC1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol
SMILESC=C(O)C1=CC(NC)=CC=CC1
InChIInChI=1S/C10H13NO/c1-8(12)9-5-3-4-6-10(7-9)11-2/h3-4,6-7,11-12H,1,5H2,2H3
InChIKeyCILXUCNULJRXMO-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.05
Rot. Bonds2

About 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol

1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol (PubChem CID 139471458) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol.

Molecular Properties

Compound Name1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol
PubChem CID139471458
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol
SMILESC=C(O)C1=CC(NC)=CC=CC1
InChIInChI=1S/C10H13NO/c1-8(12)9-5-3-4-6-10(7-9)11-2/h3-4,6-7,11-12H,1,5H2,2H3
InChIKeyCILXUCNULJRXMO-UHFFFAOYSA-N
XLogP2.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol?
The IUPAC name of 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol (CID 139471458) is 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol.
What is the SMILES notation for 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol?
The canonical SMILES for 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol is C=C(O)C1=CC(NC)=CC=CC1.
What is the InChIKey of 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol?
The InChIKey is CILXUCNULJRXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8(12)9-5-3-4-6-10(7-9)11-2/h3-4,6-7,11-12H,1,5H2,2H3.
What are the key properties of 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol?
1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol has a molecular weight of 163.22 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol is sourced from PubChem (CID 139471458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).