4-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one

C17H13N3O5 — CID 6280498

IUPAC4-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESCOc1ccc2ccccc2c1/C=C/c1nc(O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C17H13N3O5/c1-25-13-8-6-10-4-2-3-5-11(10)12(13)7-9-14-18-16(21)15(20(23)24)17(22)19-14/h2-9H,1H3,(H2,18,19,21,22)/b9-7+
InChIKeyPVRRXJVEMQMRHW-VQHVLOKHSA-N
MW339.31 g/mol
LogP2.72
Rot. Bonds4

About 4-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one

4-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one (PubChem CID 6280498) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 4-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one
PubChem CID6280498
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name4-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESCOc1ccc2ccccc2c1/C=C/c1nc(O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C17H13N3O5/c1-25-13-8-6-10-4-2-3-5-11(10)12(13)7-9-14-18-16(21)15(20(23)24)17(22)19-14/h2-9H,1H3,(H2,18,19,21,22)/b9-7+
InChIKeyPVRRXJVEMQMRHW-VQHVLOKHSA-N
XLogP2.72
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one (CID 6280498) is 4-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one is COc1ccc2ccccc2c1/C=C/c1nc(O)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
The InChIKey is PVRRXJVEMQMRHW-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-25-13-8-6-10-4-2-3-5-11(10)12(13)7-9-14-18-16(21)15(20(23)24)17(22)19-14/h2-9H,1H3,(H2,18,19,21,22)/b9-7+.
What are the key properties of 4-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
4-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one has a molecular weight of 339.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(E)-2-(2-methoxynaphthalen-1-yl)ethenyl]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 6280498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).