2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C12H9N3O6 — CID 135501359

IUPAC2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2ccc(O)c(O)c2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O6/c16-7-3-1-6(5-8(7)17)2-4-9-13-11(18)10(15(20)21)12(19)14-9/h1-5,16-17H,(H2,13,14,18,19)/b4-2-
InChIKeyMLSWHGPRFDEWHW-RQOWECAXSA-N
MW291.22 g/mol
LogP0.97
Rot. Bonds3

About 2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 135501359) has the molecular formula C12H9N3O6 and a molecular weight of 291.22 g/mol. Its IUPAC name is 2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID135501359
Molecular FormulaC12H9N3O6
Molecular Weight291.22 g/mol
Exact Mass291.05
IUPAC Name2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2ccc(O)c(O)c2)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O6/c16-7-3-1-6(5-8(7)17)2-4-9-13-11(18)10(15(20)21)12(19)14-9/h1-5,16-17H,(H2,13,14,18,19)/b4-2-
InChIKeyMLSWHGPRFDEWHW-RQOWECAXSA-N
XLogP0.97
TPSA149.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-hydroxy-2-[(Z)-2-(3-hydroxyphenyl)ethenyl]-5-nitropyrimidin-4(3H)-one
CID 5769397
6-hydroxy-2-{(E)-2-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]ethenyl}-5-nitropyrimidin-4(3H)-one
CID 135460561
6-hydroxy-2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-nitropyrimidin-4(3H)-one
CID 135501360
6-hydroxy-2-[(Z)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-5-nitropyrimidin-4(3H)-one
CID 5769439
2-[(Z)-2-(4-Allyloxy-3-methoxy-phenyl)-vinyl]-6-hydroxy-5-nitro-3H-pyrimidin-4-one
CID 5769412
2-{(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl}-6-hydroxy-5-nitropyrimidin-4(3H)-one
CID 5740037
2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 2958586
2-[(Z)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-6-hydroxy-5-nitropyrimidin-4(3H)-one
CID 5769382
2-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-6-hydroxy-5-nitropyrimidin-4(3H)-one
CID 5769407
2-[(Z)-2-(2,3-dimethoxyphenyl)ethenyl]-6-hydroxy-5-nitropyrimidin-4(3H)-one
CID 5769432
6-hydroxy-2-[2-(3-methoxyphenyl)vinyl]-5-nitro-4(3H)-pyrimidinone
CID 5799646
6-hydroxy-2-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-nitropyrimidin-4(3H)-one
CID 135501361

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 135501359) is 2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is O=c1[nH]c(/C=C\c2ccc(O)c(O)c2)nc(O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is MLSWHGPRFDEWHW-RQOWECAXSA-N. The full InChI is InChI=1S/C12H9N3O6/c16-7-3-1-6(5-8(7)17)2-4-9-13-11(18)10(15(20)21)12(19)14-9/h1-5,16-17H,(H2,13,14,18,19)/b4-2-.
What are the key properties of 2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 291.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135501359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).