cyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one

C14H23NO — CID 156803298

IUPACcyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one
SMILESC1=CCCC=C1.CN(C)C1CCCCC1=O
InChIInChI=1S/C8H15NO.C6H8/c1-9(2)7-5-3-4-6-8(7)10;1-2-4-6-5-3-1/h7H,3-6H2,1-2H3;1-4H,5-6H2
InChIKeyXEDCPOOYRLMLLQ-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.95
Rot. Bonds1

About cyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one

cyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one (PubChem CID 156803298) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is cyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one.

Molecular Properties

Compound Namecyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one
PubChem CID156803298
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Namecyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one
SMILESC1=CCCC=C1.CN(C)C1CCCCC1=O
InChIInChI=1S/C8H15NO.C6H8/c1-9(2)7-5-3-4-6-8(7)10;1-2-4-6-5-3-1/h7H,3-6H2,1-2H3;1-4H,5-6H2
InChIKeyXEDCPOOYRLMLLQ-UHFFFAOYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one?
The IUPAC name of cyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one (CID 156803298) is cyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one.
What is the SMILES notation for cyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one?
The canonical SMILES for cyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one is C1=CCCC=C1.CN(C)C1CCCCC1=O.
What is the InChIKey of cyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one?
The InChIKey is XEDCPOOYRLMLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.C6H8/c1-9(2)7-5-3-4-6-8(7)10;1-2-4-6-5-3-1/h7H,3-6H2,1-2H3;1-4H,5-6H2.
What are the key properties of cyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one?
cyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one has a molecular weight of 221.34 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene;2-(dimethylamino)cyclohexan-1-one is sourced from PubChem (CID 156803298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).