4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H13N2O4- — CID 163182769

IUPAC4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1N([O-])O
InChIInChI=1S/C15H13N2O4/c18-14-12-8-5-6-9(7-8)13(12)15(19)16(14)10-3-1-2-4-11(10)17(20)21/h1-6,8-9,12-13,20H,7H2/q-1
InChIKeySHLPCNWQVLJLLW-UHFFFAOYSA-N
MW285.28 g/mol
LogP1.69
Rot. Bonds2

About 4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 163182769) has the molecular formula C15H13N2O4- and a molecular weight of 285.28 g/mol. Its IUPAC name is 4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID163182769
Molecular FormulaC15H13N2O4-
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1N([O-])O
InChIInChI=1S/C15H13N2O4/c18-14-12-8-5-6-9(7-8)13(12)15(19)16(14)10-3-1-2-4-11(10)17(20)21/h1-6,8-9,12-13,20H,7H2/q-1
InChIKeySHLPCNWQVLJLLW-UHFFFAOYSA-N
XLogP1.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
(3aR,4R,7R,7aS)-2-[2-[hydroxy(oxido)amino]phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 163146425
4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2888168
(1R,2S,6S,7S)-4-(2-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11890730
4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2852684
[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98162616
(1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99652175
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
(15R,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163150619
(1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 69106490
(1R,2R,6S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23328214

Frequently Asked Questions

What is the IUPAC name of 4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 163182769) is 4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1N([O-])O.
What is the InChIKey of 4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is SHLPCNWQVLJLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N2O4/c18-14-12-8-5-6-9(7-8)13(12)15(19)16(14)10-3-1-2-4-11(10)17(20)21/h1-6,8-9,12-13,20H,7H2/q-1.
What are the key properties of 4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 285.28 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 163182769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).