4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one

C14H9N3O4 — CID 23479988

IUPAC4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C14H9N3O4/c18-13-12(17(19)20)14(16-8-15-13)21-11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H,15,16,18)
InChIKeyJNSZTRUWSKXAEF-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.62
Rot. Bonds3

About 4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one

4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 23479988) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one
PubChem CID23479988
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C14H9N3O4/c18-13-12(17(19)20)14(16-8-15-13)21-11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H,15,16,18)
InChIKeyJNSZTRUWSKXAEF-UHFFFAOYSA-N
XLogP2.62
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.62
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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Related Compounds

4-hydroxy-2-[(Z)-2-(4-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 5769376
4-hydroxy-2-[(Z)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 5769395
4-hydroxy-2-[2-(4-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 3157687
4-hydroxy-2-[2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 3157718
6-hydroxy-2-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-5-nitropyrimidin-4(3H)-one
CID 6049317
6-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitropyrimidin-4(3H)-one
CID 6280498
4-(naphthalen-1-ylmethoxy)-5-nitro-1H-pyrimidin-6-one
CID 8148941
4-[(3-methoxyphenyl)methoxy]-5-nitro-1H-pyrimidin-6-one
CID 8149083
5-amino-4-(3,4-dimethylphenoxy)-1H-pyrimidin-6-one
CID 19152716
4-(4-methylphenoxy)-5-nitro-1H-pyrimidin-6-one
CID 22537412
4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one
CID 22537511
4-(3,4-dimethylphenoxy)-5-nitro-1H-pyrimidin-6-one
CID 22537514

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one (CID 23479988) is 4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one is O=c1[nH]cnc(Oc2cccc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of 4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is JNSZTRUWSKXAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c18-13-12(17(19)20)14(16-8-15-13)21-11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H,15,16,18).
What are the key properties of 4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one?
4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 283.24 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yloxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 23479988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).