2-ethyl-5-nitro-1H-pyrimidin-6-one

C6H7N3O3 — CID 70322533

IUPAC2-ethyl-5-nitro-1H-pyrimidin-6-one
SMILESCCc1ncc([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C6H7N3O3/c1-2-5-7-3-4(9(11)12)6(10)8-5/h3H,2H2,1H3,(H,7,8,10)
InChIKeyDYYMKPVAXNTYCS-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.24
Rot. Bonds2

About 2-ethyl-5-nitro-1H-pyrimidin-6-one

2-ethyl-5-nitro-1H-pyrimidin-6-one (PubChem CID 70322533) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 2-ethyl-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-5-nitro-1H-pyrimidin-6-one
PubChem CID70322533
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name2-ethyl-5-nitro-1H-pyrimidin-6-one
SMILESCCc1ncc([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C6H7N3O3/c1-2-5-7-3-4(9(11)12)6(10)8-5/h3H,2H2,1H3,(H,7,8,10)
InChIKeyDYYMKPVAXNTYCS-UHFFFAOYSA-N
XLogP0.24
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.24
H-Bond Donors ≤ 51
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 2-ethyl-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-5-nitro-1H-pyrimidin-6-one (CID 70322533) is 2-ethyl-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-5-nitro-1H-pyrimidin-6-one is CCc1ncc([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 2-ethyl-5-nitro-1H-pyrimidin-6-one?
The InChIKey is DYYMKPVAXNTYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c1-2-5-7-3-4(9(11)12)6(10)8-5/h3H,2H2,1H3,(H,7,8,10).
What are the key properties of 2-ethyl-5-nitro-1H-pyrimidin-6-one?
2-ethyl-5-nitro-1H-pyrimidin-6-one has a molecular weight of 169.14 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 70322533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).