2-(5-nitropyrimidin-2-yl)acetonitrile

C6H4N4O2 — CID 63204082

IUPAC2-(5-nitropyrimidin-2-yl)acetonitrile
SMILESN#CCc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C6H4N4O2/c7-2-1-6-8-3-5(4-9-6)10(11)12/h3-4H,1H2
InChIKeySGWURSYERXBFQX-UHFFFAOYSA-N
MW164.12 g/mol
LogP0.45
Rot. Bonds2

About 2-(5-nitropyrimidin-2-yl)acetonitrile

2-(5-nitropyrimidin-2-yl)acetonitrile (PubChem CID 63204082) has the molecular formula C6H4N4O2 and a molecular weight of 164.12 g/mol. Its IUPAC name is 2-(5-nitropyrimidin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-nitropyrimidin-2-yl)acetonitrile
PubChem CID63204082
Molecular FormulaC6H4N4O2
Molecular Weight164.12 g/mol
Exact Mass164.03
IUPAC Name2-(5-nitropyrimidin-2-yl)acetonitrile
SMILESN#CCc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C6H4N4O2/c7-2-1-6-8-3-5(4-9-6)10(11)12/h3-4H,1H2
InChIKeySGWURSYERXBFQX-UHFFFAOYSA-N
XLogP0.45
TPSA92.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(5-nitropyrimidin-2-yl)acetonitrile?
The IUPAC name of 2-(5-nitropyrimidin-2-yl)acetonitrile (CID 63204082) is 2-(5-nitropyrimidin-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-nitropyrimidin-2-yl)acetonitrile?
The canonical SMILES for 2-(5-nitropyrimidin-2-yl)acetonitrile is N#CCc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 2-(5-nitropyrimidin-2-yl)acetonitrile?
The InChIKey is SGWURSYERXBFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O2/c7-2-1-6-8-3-5(4-9-6)10(11)12/h3-4H,1H2.
What are the key properties of 2-(5-nitropyrimidin-2-yl)acetonitrile?
2-(5-nitropyrimidin-2-yl)acetonitrile has a molecular weight of 164.12 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitropyrimidin-2-yl)acetonitrile is sourced from PubChem (CID 63204082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).