cyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol

C10H13NO — CID 12704972

IUPACcyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol
SMILESCN(C)C(O)=C1C=CC=CC=C1
InChIInChI=1S/C10H13NO/c1-11(2)10(12)9-7-5-3-4-6-8-9/h3-8,12H,1-2H3
InChIKeyLHJFAMVCVAMUNW-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.00
Rot. Bonds1

About cyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol

cyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol (PubChem CID 12704972) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is cyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol.

Molecular Properties

Compound Namecyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol
PubChem CID12704972
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Namecyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol
SMILESCN(C)C(O)=C1C=CC=CC=C1
InChIInChI=1S/C10H13NO/c1-11(2)10(12)9-7-5-3-4-6-8-9/h3-8,12H,1-2H3
InChIKeyLHJFAMVCVAMUNW-UHFFFAOYSA-N
XLogP2.00
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.00
H-Bond Donors ≤ 51
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 cyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol?
The IUPAC name of cyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol (CID 12704972) is cyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol.
What is the SMILES notation for cyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol?
The canonical SMILES for cyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol is CN(C)C(O)=C1C=CC=CC=C1.
What is the InChIKey of cyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol?
The InChIKey is LHJFAMVCVAMUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-11(2)10(12)9-7-5-3-4-6-8-9/h3-8,12H,1-2H3.
What are the key properties of cyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol?
cyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol has a molecular weight of 163.22 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-2,4,6-trien-1-ylidene(dimethylamino)methanol is sourced from PubChem (CID 12704972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).