4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one

C13H11N3O3 — CID 135767240

IUPAC4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(/C=C/c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N3O3/c1-9-7-13(17)15-12(14-9)6-5-10-3-2-4-11(8-10)16(18)19/h2-8H,1H3,(H,14,15,17)/b6-5+
InChIKeySWGKOQIDSASFLM-AATRIKPKSA-N
MW257.25 g/mol
LogP2.16
Rot. Bonds3

About 4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one

4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one (PubChem CID 135767240) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
PubChem CID135767240
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(/C=C/c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N3O3/c1-9-7-13(17)15-12(14-9)6-5-10-3-2-4-11(8-10)16(18)19/h2-8H,1H3,(H,14,15,17)/b6-5+
InChIKeySWGKOQIDSASFLM-AATRIKPKSA-N
XLogP2.16
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.16
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 4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one (CID 135767240) is 4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(/C=C/c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one?
The InChIKey is SWGKOQIDSASFLM-AATRIKPKSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-9-7-13(17)15-12(14-9)6-5-10-3-2-4-11(8-10)16(18)19/h2-8H,1H3,(H,14,15,17)/b6-5+.
What are the key properties of 4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one?
4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one has a molecular weight of 257.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135767240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).