7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione

C11H7N5O4 — CID 137254735

IUPAC7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione
SMILESO=c1[nH]cnc2[nH]c(=O)n(-c3ccccc3[N+](=O)[O-])c12
InChIInChI=1S/C11H7N5O4/c17-10-8-9(12-5-13-10)14-11(18)15(8)6-3-1-2-4-7(6)16(19)20/h1-5H,(H2,12,13,14,17,18)
InChIKeyAVTJKTHIHQMLOA-UHFFFAOYSA-N
MW273.21 g/mol
LogP0.31
Rot. Bonds2

About 7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione

7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione (PubChem CID 137254735) has the molecular formula C11H7N5O4 and a molecular weight of 273.21 g/mol. Its IUPAC name is 7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione.

Molecular Properties

Compound Name7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione
PubChem CID137254735
Molecular FormulaC11H7N5O4
Molecular Weight273.21 g/mol
Exact Mass273.05
IUPAC Name7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione
SMILESO=c1[nH]cnc2[nH]c(=O)n(-c3ccccc3[N+](=O)[O-])c12
InChIInChI=1S/C11H7N5O4/c17-10-8-9(12-5-13-10)14-11(18)15(8)6-3-1-2-4-7(6)16(19)20/h1-5H,(H2,12,13,14,17,18)
InChIKeyAVTJKTHIHQMLOA-UHFFFAOYSA-N
XLogP0.31
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 634370
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CID 165130537
8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one
CID 174637819
4-(2,3-dihydroindol-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135719368
1-(2-nitrophenyl)pyrrole-2-carboxamide
CID 172778071
(3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione
CID 6533590
5-chloro-6-nitro-3H-quinazolin-4-one
CID 135813639
5-amino-2-(2-nitrophenyl)-4H-pyrazol-3-one
CID 83535658
1-(2-nitrophenyl)phenanthro[9,10-b]pyrrole
CID 150782131
8-amino-7-(3-nitrophenyl)-1H-purin-6-one
CID 137254738
4-(1H-imidazol-5-yl)-1-(2-nitrophenyl)piperidine
CID 71098478
5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676542

Frequently Asked Questions

What is the IUPAC name of 7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione?
The IUPAC name of 7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione (CID 137254735) is 7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione.
What is the SMILES notation for 7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione?
The canonical SMILES for 7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione is O=c1[nH]cnc2[nH]c(=O)n(-c3ccccc3[N+](=O)[O-])c12.
What is the InChIKey of 7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione?
The InChIKey is AVTJKTHIHQMLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O4/c17-10-8-9(12-5-13-10)14-11(18)15(8)6-3-1-2-4-7(6)16(19)20/h1-5H,(H2,12,13,14,17,18).
What are the key properties of 7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione?
7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione has a molecular weight of 273.21 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-nitrophenyl)-1,9-dihydropurine-6,8-dione is sourced from PubChem (CID 137254735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).