5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one

C18H13N3O4 — CID 91120285

IUPAC5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
SMILESO=c1n(-c2ccc([N+](=O)[O-])c3ccccc23)c(O)c2n1C1C=CC2C1
InChIInChI=1S/C18H13N3O4/c22-17-16-10-5-6-11(9-10)19(16)18(23)20(17)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-8,10-11,22H,9H2
InChIKeyKSPOHAWZQVTYKJ-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.00
Rot. Bonds2

About 5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one

5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one (PubChem CID 91120285) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one.

Molecular Properties

Compound Name5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
PubChem CID91120285
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
SMILESO=c1n(-c2ccc([N+](=O)[O-])c3ccccc23)c(O)c2n1C1C=CC2C1
InChIInChI=1S/C18H13N3O4/c22-17-16-10-5-6-11(9-10)19(16)18(23)20(17)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-8,10-11,22H,9H2
InChIKeyKSPOHAWZQVTYKJ-UHFFFAOYSA-N
XLogP3.00
TPSA90.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one
CID 90796364
(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91009555
(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylic acid
CID 90882298
(1R,7R)-8-benzoyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90895660
8-(4-fluorophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90910677
(1S,7S)-8-(4-chloro-3-nitrophenyl)sulfonyl-5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91435193
1-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-one
CID 91213531
2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91086298
(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-8-(1,2-oxazole-5-carbonyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90911444
(1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol
CID 91585667
(1R,2R,6S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23328214
(1S,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 166708410

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one?
The IUPAC name of 5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one (CID 91120285) is 5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one.
What is the SMILES notation for 5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one?
The canonical SMILES for 5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one is O=c1n(-c2ccc([N+](=O)[O-])c3ccccc23)c(O)c2n1C1C=CC2C1.
What is the InChIKey of 5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one?
The InChIKey is KSPOHAWZQVTYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c22-17-16-10-5-6-11(9-10)19(16)18(23)20(17)14-7-8-15(21(24)25)13-4-2-1-3-12(13)14/h1-8,10-11,22H,9H2.
What are the key properties of 5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one?
5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one has a molecular weight of 335.32 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]deca-5,8-dien-3-one is sourced from PubChem (CID 91120285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).