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

C14H12BrN3O5 — CID 2941617

IUPAC6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCCOc1ccc(Br)cc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H12BrN3O5/c1-2-23-11-6-4-9(15)7-8(11)3-5-10-12(18(21)22)13(19)17-14(20)16-10/h3-7H,2H2,1H3,(H2,16,17,19,20)
InChIKeyCDBAABWTAILRGD-UHFFFAOYSA-N
MW382.17 g/mol
LogP2.30
Rot. Bonds5

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

6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 2941617) has the molecular formula C14H12BrN3O5 and a molecular weight of 382.17 g/mol. Its IUPAC name is 6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID2941617
Molecular FormulaC14H12BrN3O5
Molecular Weight382.17 g/mol
Exact Mass381.00
IUPAC Name6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCCOc1ccc(Br)cc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H12BrN3O5/c1-2-23-11-6-4-9(15)7-8(11)3-5-10-12(18(21)22)13(19)17-14(20)16-10/h3-7H,2H2,1H3,(H2,16,17,19,20)
InChIKeyCDBAABWTAILRGD-UHFFFAOYSA-N
XLogP2.30
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 52.30
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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Related Compounds

6-[(Z)-2-(5-bromo-2-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92929746
5-nitro-6-[2-(2-propoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2841072
6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 4273981
6-[(E)-2-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126319219
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
6-[(E)-2-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126324358
6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6289204
6-[(E)-2-[2-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126319306
methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate
CID 126324137
6-[2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 4270063
6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126392586

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 2941617) is 6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is CCOc1ccc(Br)cc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is CDBAABWTAILRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O5/c1-2-23-11-6-4-9(15)7-8(11)3-5-10-12(18(21)22)13(19)17-14(20)16-10/h3-7H,2H2,1H3,(H2,16,17,19,20).
What are the key properties of 6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 382.17 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 2941617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).