6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C15H12BrN3O5 — CID 92929746

IUPAC6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESC=CCOc1ccc(Br)cc1/C=C\c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H12BrN3O5/c1-2-7-24-12-6-4-10(16)8-9(12)3-5-11-13(19(22)23)14(20)18-15(21)17-11/h2-6,8H,1,7H2,(H2,17,18,20,21)/b5-3-
InChIKeyLNYXKEYBPJLEHR-HYXAFXHYSA-N
MW394.18 g/mol
LogP2.47
Rot. Bonds6

About 6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 92929746) has the molecular formula C15H12BrN3O5 and a molecular weight of 394.18 g/mol. Its IUPAC name is 6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID92929746
Molecular FormulaC15H12BrN3O5
Molecular Weight394.18 g/mol
Exact Mass393.00
IUPAC Name6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESC=CCOc1ccc(Br)cc1/C=C\c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H12BrN3O5/c1-2-7-24-12-6-4-10(16)8-9(12)3-5-11-13(19(22)23)14(20)18-15(21)17-11/h2-6,8H,1,7H2,(H2,17,18,20,21)/b5-3-
InChIKeyLNYXKEYBPJLEHR-HYXAFXHYSA-N
XLogP2.47
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941617
6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126323230
6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941339
5-nitro-6-[2-(2-propoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2841072
6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126319219
6-[(E)-2-[2-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126319306
6-[2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 4270063
6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 4273981
6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126392586
6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 5349685
6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3441193
5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione
CID 6058163

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 92929746) is 6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is C=CCOc1ccc(Br)cc1/C=C\c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is LNYXKEYBPJLEHR-HYXAFXHYSA-N. The full InChI is InChI=1S/C15H12BrN3O5/c1-2-7-24-12-6-4-10(16)8-9(12)3-5-11-13(19(22)23)14(20)18-15(21)17-11/h2-6,8H,1,7H2,(H2,17,18,20,21)/b5-3-.
What are the key properties of 6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 394.18 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 92929746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).