(1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one

C11H12N2O3 — CID 51007009

IUPAC(1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
SMILESO=C1NC[C@H]2N[C@H]1Cc1cc(O)c(O)cc12
InChIInChI=1S/C11H12N2O3/c14-9-2-5-1-7-11(16)12-4-8(13-7)6(5)3-10(9)15/h2-3,7-8,13-15H,1,4H2,(H,12,16)/t7-,8+/m0/s1
InChIKeyQVEHXDAVXVLJHJ-JGVFFNPUSA-N
MW220.23 g/mol
LogP-0.22
Rot. Bonds

About (1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one

(1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (PubChem CID 51007009) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one.

Molecular Properties

Compound Name(1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
PubChem CID51007009
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
SMILESO=C1NC[C@H]2N[C@H]1Cc1cc(O)c(O)cc12
InChIInChI=1S/C11H12N2O3/c14-9-2-5-1-7-11(16)12-4-8(13-7)6(5)3-10(9)15/h2-3,7-8,13-15H,1,4H2,(H,12,16)/t7-,8+/m0/s1
InChIKeyQVEHXDAVXVLJHJ-JGVFFNPUSA-N
XLogP-0.22
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 72998904
6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;formic acid
CID 142501007
(4R)-4-(5-chloro-2-hydroxyphenyl)imidazolidin-2-one
CID 130889049
(3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol
CID 131860304
3-methyl-5-(2-methyl-2,3-dihydro-1-benzofuran-7-yl)piperazin-2-one
CID 82384390
methyl (1S,3S)-6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 142501019
(3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 826427
(3R)-3-hydroxyazetidin-2-one
CID 97184618
(1S)-3,8-diazabicyclo[3.2.1]octan-2-one
CID 45092766
(4R)-4-(4-bromo-2-hydroxyphenyl)imidazolidin-2-one
CID 130619455
1-(3,4-dihydroxybenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103280802
(4R)-4-(2,3,4-trihydroxyphenyl)imidazolidin-2-one
CID 131484948

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The IUPAC name of (1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (CID 51007009) is (1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one.
What is the SMILES notation for (1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The canonical SMILES for (1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one is O=C1NC[C@H]2N[C@H]1Cc1cc(O)c(O)cc12.
What is the InChIKey of (1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The InChIKey is QVEHXDAVXVLJHJ-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H12N2O3/c14-9-2-5-1-7-11(16)12-4-8(13-7)6(5)3-10(9)15/h2-3,7-8,13-15H,1,4H2,(H,12,16)/t7-,8+/m0/s1.
What are the key properties of (1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
(1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one has a molecular weight of 220.23 g/mol, XLogP of -0.22, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-4,5-dihydroxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one is sourced from PubChem (CID 51007009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).