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

C15H14ClN3O3 — CID 135725556

IUPAC4-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc(=O)[nH]1
InChIInChI=1S/C15H14ClN3O3/c1-9(2)15-17-11(8-14(20)18-15)5-3-10-4-6-12(16)13(7-10)19(21)22/h3-9H,1-2H3,(H,17,18,20)/b5-3+
InChIKeyBVOVAGNZEXXVLC-HWKANZROSA-N
MW319.75 g/mol
LogP3.63
Rot. Bonds4

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

4-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135725556) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is 4-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135725556
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name4-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc(=O)[nH]1
InChIInChI=1S/C15H14ClN3O3/c1-9(2)15-17-11(8-14(20)18-15)5-3-10-4-6-12(16)13(7-10)19(21)22/h3-9H,1-2H3,(H,17,18,20)/b5-3+
InChIKeyBVOVAGNZEXXVLC-HWKANZROSA-N
XLogP3.63
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.63
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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Related Compounds

2-(4-Chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylene]-1,3-diazolin-5-one
CID 135776936
2-(4-Chloro-3-nitrophenyl)-5-[(2-fluorophenyl)methylene]-3,5-dihydro-4H-imidazol-4-one
CID 135518892
(4E)-2-(4-chloro-3-nitrophenyl)-4-[(2-fluorophenyl)methylidene]-1H-imidazol-5-one
CID 135776935
6-[(4-Chloro-3-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919445
2-(2,6-difluoro-3-nitrophenyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136285200
2-amino-5-bromo-4-(4-chloro-3-nitrophenyl)-1H-pyrimidin-6-one
CID 135455449
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1H-imidazol-5-one
CID 135675118
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-chlorophenyl)methylidene]-1H-imidazol-5-one
CID 135776934
(E)-2-[2-(3-nitro-phenyl)-vinyl]-6-methyl-pyrimidin-4-ol
CID 135767240
3-(4-Chloro-3-nitrophenyl)-6-methyl-1,2,4-triazin-5(2H)-one
CID 135839373
6-Isopropyl-2-(3-nitro-phenyl)-pyrimidin-4-ol
CID 136050435
6-(5-Chloro-2-nitrophenyl)-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
CID 136602112

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one (CID 135725556) is 4-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc(=O)[nH]1.
What is the InChIKey of 4-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is BVOVAGNZEXXVLC-HWKANZROSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-9(2)15-17-11(8-14(20)18-15)5-3-10-4-6-12(16)13(7-10)19(21)22/h3-9H,1-2H3,(H,17,18,20)/b5-3+.
What are the key properties of 4-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 319.75 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135725556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).