(1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C11H15N2O2+ — CID 163157728

IUPAC(1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2C[NH+](O)C1
InChIInChI=1S/C11H14N2O2/c14-11-3-1-2-10-9-4-8(6-13(10)11)5-12(15)7-9/h1-3,8-9,15H,4-7H2/p+1/t8-,9+/m1/s1
InChIKeyPTRPSDNUSBGZHH-BDAKNGLRSA-O
MW207.25 g/mol
LogP-0.76
Rot. Bonds

About (1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163157728) has the molecular formula C11H15N2O2+ and a molecular weight of 207.25 g/mol. Its IUPAC name is (1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163157728
Molecular FormulaC11H15N2O2+
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name(1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2C[NH+](O)C1
InChIInChI=1S/C11H14N2O2/c14-11-3-1-2-10-9-4-8(6-13(10)11)5-12(15)7-9/h1-3,8-9,15H,4-7H2/p+1/t8-,9+/m1/s1
InChIKeyPTRPSDNUSBGZHH-BDAKNGLRSA-O
XLogP-0.76
TPSA46.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3402072
(1R,9S)-11-(4-hydroxybut-2-ynyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7002417
(1S,9S)-11-[(2-hydroxyphenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7429529
(1S,9S)-11-[(2R)-2-hydroxy-2-phenylethyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6953932
7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;phosphoric acid
CID 42641684
(1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride
CID 44655046
(1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6981742
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(1R,9S)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one bromide
CID 139062774
(1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7454111
(1R,9S)-11-(2-chloro-5-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 126815096

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163157728) is (1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@@H]1C[C@H]2C[NH+](O)C1.
What is the InChIKey of (1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is PTRPSDNUSBGZHH-BDAKNGLRSA-O. The full InChI is InChI=1S/C11H14N2O2/c14-11-3-1-2-10-9-4-8(6-13(10)11)5-12(15)7-9/h1-3,8-9,15H,4-7H2/p+1/t8-,9+/m1/s1.
What are the key properties of (1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 207.25 g/mol, XLogP of -0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163157728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).