4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one

C15H15N3O4 — CID 92929386

IUPAC4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one
SMILESCC(C)c1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1
InChIInChI=1S/C15H15N3O4/c1-9(2)11-6-3-10(4-7-11)5-8-12-16-14(19)13(18(21)22)15(20)17-12/h3-9H,1-2H3,(H2,16,17,19,20)/b8-5-
InChIKeyDYUKDMLWCXKOSP-YVMONPNESA-N
MW301.30 g/mol
LogP2.68
Rot. Bonds4

About 4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one

4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one (PubChem CID 92929386) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one
PubChem CID92929386
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one
SMILESCC(C)c1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1
InChIInChI=1S/C15H15N3O4/c1-9(2)11-6-3-10(4-7-11)5-8-12-16-14(19)13(18(21)22)15(20)17-12/h3-9H,1-2H3,(H2,16,17,19,20)/b8-5-
InChIKeyDYUKDMLWCXKOSP-YVMONPNESA-N
XLogP2.68
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.68
H-Bond Donors ≤ 52
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-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one (CID 92929386) is 4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one is CC(C)c1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1.
What is the InChIKey of 4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one?
The InChIKey is DYUKDMLWCXKOSP-YVMONPNESA-N. The full InChI is InChI=1S/C15H15N3O4/c1-9(2)11-6-3-10(4-7-11)5-8-12-16-14(19)13(18(21)22)15(20)17-12/h3-9H,1-2H3,(H2,16,17,19,20)/b8-5-.
What are the key properties of 4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one?
4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one has a molecular weight of 301.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 92929386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).