4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one

C10H8N4O4 — CID 126338706

IUPAC4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2ccc[nH]2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O4/c15-9-8(14(17)18)10(16)13-7(12-9)4-3-6-2-1-5-11-6/h1-5,11H,(H2,12,13,15,16)/b4-3-
InChIKeyQHXHRVBIFKXHKV-ARJAWSKDSA-N
MW248.20 g/mol
LogP0.88
Rot. Bonds3

About 4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one

4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one (PubChem CID 126338706) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is 4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one
PubChem CID126338706
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Name4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2ccc[nH]2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O4/c15-9-8(14(17)18)10(16)13-7(12-9)4-3-6-2-1-5-11-6/h1-5,11H,(H2,12,13,15,16)/b4-3-
InChIKeyQHXHRVBIFKXHKV-ARJAWSKDSA-N
XLogP0.88
TPSA124.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 50.88
H-Bond Donors ≤ 53
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

4-hydroxy-5-nitro-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1H-pyrimidin-6-one
CID 126352446
4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one
CID 92929386
2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 66485317
2-[(E)-2-(3-chloro-4-hydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135581322
2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 6297936
2-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 22310288
4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one
CID 71710722
2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 66485416
2-[(Z)-2-(3,5-diiodo-4-phenylmethoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 126356163
4-hydroxy-2-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126337834
4-hydroxy-2-[(Z)-2-[4-[(3-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126344733
2-[2-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 171131710

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one (CID 126338706) is 4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one is O=c1[nH]c(/C=C\c2ccc[nH]2)nc(O)c1[N+](=O)[O-].
What is the InChIKey of 4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one?
The InChIKey is QHXHRVBIFKXHKV-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H8N4O4/c15-9-8(14(17)18)10(16)13-7(12-9)4-3-6-2-1-5-11-6/h1-5,11H,(H2,12,13,15,16)/b4-3-.
What are the key properties of 4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one?
4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one has a molecular weight of 248.20 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 126338706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).