2-nitropyrimidine

C4H3N3O2 — CID 13015879

IUPAC2-nitropyrimidine
SMILESO=[N+]([O-])c1ncccn1
InChIInChI=1S/C4H3N3O2/c8-7(9)4-5-2-1-3-6-4/h1-3H
InChIKeyUQOKRDJILZMZKU-UHFFFAOYSA-N
MW125.09 g/mol
LogP0.38
Rot. Bonds1

About 2-nitropyrimidine

2-nitropyrimidine (PubChem CID 13015879) has the molecular formula C4H3N3O2 and a molecular weight of 125.09 g/mol. Its IUPAC name is 2-nitropyrimidine.

Molecular Properties

Compound Name2-nitropyrimidine
PubChem CID13015879
Molecular FormulaC4H3N3O2
Molecular Weight125.09 g/mol
Exact Mass125.02
IUPAC Name2-nitropyrimidine
SMILESO=[N+]([O-])c1ncccn1
InChIInChI=1S/C4H3N3O2/c8-7(9)4-5-2-1-3-6-4/h1-3H
InChIKeyUQOKRDJILZMZKU-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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Related Compounds

2-Aminopyrimidine
CID 7978
Pyrimidine
CID 9260
2-Bromopyrimidine
CID 78345
2-Cyanopyrimidine
CID 2757979
N-methylpyrimidin-2-amine
CID 265776
2-Fluoropyrimidine
CID 141643
2-Chloropyrimidine
CID 74404
2-Methoxypyrimidine
CID 136730
2,4-Difluoropyrimidine
CID 137716
2-Iodopyrimidine
CID 11356200
2-Methylpyrimidine
CID 78748
5-Nitropyrimidine
CID 11040699

Frequently Asked Questions

What is the IUPAC name of 2-nitropyrimidine?
The IUPAC name of 2-nitropyrimidine (CID 13015879) is 2-nitropyrimidine.
What is the SMILES notation for 2-nitropyrimidine?
The canonical SMILES for 2-nitropyrimidine is O=[N+]([O-])c1ncccn1.
What is the InChIKey of 2-nitropyrimidine?
The InChIKey is UQOKRDJILZMZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O2/c8-7(9)4-5-2-1-3-6-4/h1-3H.
What are the key properties of 2-nitropyrimidine?
2-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 2-nitropyrimidine is sourced from PubChem (CID 13015879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).