5-nitropyrimidine

C4H3N3O2 — CID 11040699

IUPAC5-nitropyrimidine
SMILESO=[N+]([O-])c1cncnc1
InChIInChI=1S/C4H3N3O2/c8-7(9)4-1-5-3-6-2-4/h1-3H
InChIKeyNOYDQGFVFOQSAJ-UHFFFAOYSA-N
MW125.09 g/mol
LogP0.38
Rot. Bonds1

About 5-nitropyrimidine

5-nitropyrimidine (PubChem CID 11040699) has the molecular formula C4H3N3O2 and a molecular weight of 125.09 g/mol. Its IUPAC name is 5-nitropyrimidine.

Molecular Properties

Compound Name5-nitropyrimidine
PubChem CID11040699
Molecular FormulaC4H3N3O2
Molecular Weight125.09 g/mol
Exact Mass125.02
IUPAC Name5-nitropyrimidine
SMILESO=[N+]([O-])c1cncnc1
InChIInChI=1S/C4H3N3O2/c8-7(9)4-1-5-3-6-2-4/h1-3H
InChIKeyNOYDQGFVFOQSAJ-UHFFFAOYSA-N
XLogP0.38
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.09
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-nitropyrimidine?
The IUPAC name of 5-nitropyrimidine (CID 11040699) is 5-nitropyrimidine.
What is the SMILES notation for 5-nitropyrimidine?
The canonical SMILES for 5-nitropyrimidine is O=[N+]([O-])c1cncnc1.
What is the InChIKey of 5-nitropyrimidine?
The InChIKey is NOYDQGFVFOQSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O2/c8-7(9)4-1-5-3-6-2-4/h1-3H.
What are the key properties of 5-nitropyrimidine?
5-nitropyrimidine has a molecular weight of 125.09 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitropyrimidine is sourced from PubChem (CID 11040699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).