(1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione

C18H15N3O5 — CID 58595650

IUPAC(1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3C[C@@H](O)[C@@H](C3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C18H15N3O5/c22-15-8-9-7-14(15)19-16(9)17(23)20(18(19)24)12-5-6-13(21(25)26)11-4-2-1-3-10(11)12/h1-6,9,14-16,22H,7-8H2/t9-,14+,15+,16+/m0/s1
InChIKeyMLKVJLPUBRWHEC-LDYRWJSCSA-N
MW353.33 g/mol
LogP2.04
Rot. Bonds2

About (1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 58595650) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is (1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID58595650
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name(1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3C[C@@H](O)[C@@H](C3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C18H15N3O5/c22-15-8-9-7-14(15)19-16(9)17(23)20(18(19)24)12-5-6-13(21(25)26)11-4-2-1-3-10(11)12/h1-6,9,14-16,22H,7-8H2/t9-,14+,15+,16+/m0/s1
InChIKeyMLKVJLPUBRWHEC-LDYRWJSCSA-N
XLogP2.04
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 58595650) is (1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@H]2[C@@H]3C[C@@H](O)[C@@H](C3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of (1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is MLKVJLPUBRWHEC-LDYRWJSCSA-N. The full InChI is InChI=1S/C18H15N3O5/c22-15-8-9-7-14(15)19-16(9)17(23)20(18(19)24)12-5-6-13(21(25)26)11-4-2-1-3-10(11)12/h1-6,9,14-16,22H,7-8H2/t9-,14+,15+,16+/m0/s1.
What are the key properties of (1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 353.33 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 58595650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).