cyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C12H16N2O — CID 141138617

IUPACcyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(C1=CCCC=C1)N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C12H16N2O/c15-12(9-4-2-1-3-5-9)14-8-10-6-11(14)7-13-10/h2,4-5,10-11,13H,1,3,6-8H2/t10-,11-/m0/s1
InChIKeyNAGUFSLQAUQJCI-QWRGUYRKSA-N
MW204.27 g/mol
LogP0.84
Rot. Bonds1

About cyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

cyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 141138617) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID141138617
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Namecyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(C1=CCCC=C1)N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C12H16N2O/c15-12(9-4-2-1-3-5-9)14-8-10-6-11(14)7-13-10/h2,4-5,10-11,13H,1,3,6-8H2/t10-,11-/m0/s1
InChIKeyNAGUFSLQAUQJCI-QWRGUYRKSA-N
XLogP0.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of cyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 141138617) is cyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is O=C(C1=CCCC=C1)N1C[C@@H]2C[C@H]1CN2.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is NAGUFSLQAUQJCI-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16N2O/c15-12(9-4-2-1-3-5-9)14-8-10-6-11(14)7-13-10/h2,4-5,10-11,13H,1,3,6-8H2/t10-,11-/m0/s1.
What are the key properties of cyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
cyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 204.27 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 141138617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).