2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C14H12BrN3O6 — CID 137149899

IUPAC2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCCOc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1O
InChIInChI=1S/C14H12BrN3O6/c1-2-24-9-6-7(5-8(15)12(9)19)3-4-10-16-13(20)11(18(22)23)14(21)17-10/h3-6,19H,2H2,1H3,(H2,16,17,20,21)/b4-3-
InChIKeySQWSSSMQDYHHLE-ARJAWSKDSA-N
MW398.17 g/mol
LogP2.42
Rot. Bonds5

About 2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 137149899) has the molecular formula C14H12BrN3O6 and a molecular weight of 398.17 g/mol. Its IUPAC name is 2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID137149899
Molecular FormulaC14H12BrN3O6
Molecular Weight398.17 g/mol
Exact Mass396.99
IUPAC Name2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESCCOc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1O
InChIInChI=1S/C14H12BrN3O6/c1-2-24-9-6-7(5-8(15)12(9)19)3-4-10-16-13(20)11(18(22)23)14(21)17-10/h3-6,19H,2H2,1H3,(H2,16,17,20,21)/b4-3-
InChIKeySQWSSSMQDYHHLE-ARJAWSKDSA-N
XLogP2.42
TPSA138.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.17
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135752069
2-[(Z)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135643926
2-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126347303
2-[(E)-2-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126338946
2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 2959540
4-hydroxy-2-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 3157765
2-[(Z)-2-(2-ethoxy-3,5-diiodophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126356976
2-[(E)-2-(2-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135414575
2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 6297936
4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126344733
2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 22310288
2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126356163

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 137149899) is 2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is CCOc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(Br)c1O.
What is the InChIKey of 2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is SQWSSSMQDYHHLE-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H12BrN3O6/c1-2-24-9-6-7(5-8(15)12(9)19)3-4-10-16-13(20)11(18(22)23)14(21)17-10/h3-6,19H,2H2,1H3,(H2,16,17,20,21)/b4-3-.
What are the key properties of 2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 398.17 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(3-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 137149899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).