1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione

C8H7N5O4 — CID 150668418

IUPAC1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc([N+](=O)[O-])[nH]c2c(=O)n1C1CC1
InChIInChI=1S/C8H7N5O4/c14-6-4-5(10-7(9-4)13(16)17)11-8(15)12(6)3-1-2-3/h3H,1-2H2,(H,9,10)(H,11,15)
InChIKeyJFJIMNDDDGTSQJ-UHFFFAOYSA-N
MW237.17 g/mol
LogP-0.34
Rot. Bonds2

About 1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione

1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione (PubChem CID 150668418) has the molecular formula C8H7N5O4 and a molecular weight of 237.17 g/mol. Its IUPAC name is 1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione
PubChem CID150668418
Molecular FormulaC8H7N5O4
Molecular Weight237.17 g/mol
Exact Mass237.05
IUPAC Name1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc([N+](=O)[O-])[nH]c2c(=O)n1C1CC1
InChIInChI=1S/C8H7N5O4/c14-6-4-5(10-7(9-4)13(16)17)11-8(15)12(6)3-1-2-3/h3H,1-2H2,(H,9,10)(H,11,15)
InChIKeyJFJIMNDDDGTSQJ-UHFFFAOYSA-N
XLogP-0.34
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 5-0.34
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione (CID 150668418) is 1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione is O=c1[nH]c2nc([N+](=O)[O-])[nH]c2c(=O)n1C1CC1.
What is the InChIKey of 1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione?
The InChIKey is JFJIMNDDDGTSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O4/c14-6-4-5(10-7(9-4)13(16)17)11-8(15)12(6)3-1-2-3/h3H,1-2H2,(H,9,10)(H,11,15).
What are the key properties of 1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione?
1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione has a molecular weight of 237.17 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-nitro-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 150668418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).