(1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one

C9H10N2O — CID 89408127

IUPAC(1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one
SMILESO=c1ncc2c([nH]1)[C@H]1CCC2C1
InChIInChI=1S/C9H10N2O/c12-9-10-4-7-5-1-2-6(3-5)8(7)11-9/h4-6H,1-3H2,(H,10,11,12)/t5?,6-/m0/s1
InChIKeyISBBZWCXPODTJM-GDVGLLTNSA-N
MW162.19 g/mol
LogP1.13
Rot. Bonds

About (1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one

(1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one (PubChem CID 89408127) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is (1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one.

Molecular Properties

Compound Name(1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one
PubChem CID89408127
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name(1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one
SMILESO=c1ncc2c([nH]1)[C@H]1CCC2C1
InChIInChI=1S/C9H10N2O/c12-9-10-4-7-5-1-2-6(3-5)8(7)11-9/h4-6H,1-3H2,(H,10,11,12)/t5?,6-/m0/s1
InChIKeyISBBZWCXPODTJM-GDVGLLTNSA-N
XLogP1.13
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one?
The IUPAC name of (1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one (CID 89408127) is (1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one.
What is the SMILES notation for (1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one?
The canonical SMILES for (1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one is O=c1ncc2c([nH]1)[C@H]1CCC2C1.
What is the InChIKey of (1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one?
The InChIKey is ISBBZWCXPODTJM-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H10N2O/c12-9-10-4-7-5-1-2-6(3-5)8(7)11-9/h4-6H,1-3H2,(H,10,11,12)/t5?,6-/m0/s1.
What are the key properties of (1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one?
(1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one has a molecular weight of 162.19 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),5-dien-4-one is sourced from PubChem (CID 89408127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).