4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one

C10H14N4O3 — CID 135817331

IUPAC4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O3/c15-10-8(14(16)17)9(11-7-12-10)13-5-3-1-2-4-6-13/h7H,1-6H2,(H,11,12,15)
InChIKeyQXRJUHZBENVVRI-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.06
Rot. Bonds2

About 4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one

4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135817331) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one
PubChem CID135817331
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O3/c15-10-8(14(16)17)9(11-7-12-10)13-5-3-1-2-4-6-13/h7H,1-6H2,(H,11,12,15)
InChIKeyQXRJUHZBENVVRI-UHFFFAOYSA-N
XLogP1.06
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
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 4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one (CID 135817331) is 4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is QXRJUHZBENVVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c15-10-8(14(16)17)9(11-7-12-10)13-5-3-1-2-4-6-13/h7H,1-6H2,(H,11,12,15).
What are the key properties of 4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one?
4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 238.25 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135817331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).