4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one

C16H15N3O6 — CID 135460561

IUPAC4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESC=CCc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(OC)c1O
InChIInChI=1S/C16H15N3O6/c1-3-4-10-7-9(8-11(25-2)14(10)20)5-6-12-17-15(21)13(19(23)24)16(22)18-12/h3,5-8,20H,1,4H2,2H3,(H2,17,18,21,22)/b6-5+
InChIKeyNKFDRYHNKCJHRL-AATRIKPKSA-N
MW345.31 g/mol
LogP2.00
Rot. Bonds6

About 4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one

4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one (PubChem CID 135460561) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is 4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
PubChem CID135460561
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Name4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one
SMILESC=CCc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(OC)c1O
InChIInChI=1S/C16H15N3O6/c1-3-4-10-7-9(8-11(25-2)14(10)20)5-6-12-17-15(21)13(19(23)24)16(22)18-12/h3,5-8,20H,1,4H2,2H3,(H2,17,18,21,22)/b6-5+
InChIKeyNKFDRYHNKCJHRL-AATRIKPKSA-N
XLogP2.00
TPSA138.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

CID 5741445
CID 5741445
CID 135501359
CID 135501359
CID 5769419
CID 5769419
CID 5769438
CID 5769438
CID 5769439
CID 5769439
CID 5769365
CID 5769365
CID 5769380
CID 5769380
CID 5769412
CID 5769412
CID 155562007
CID 155562007
CID 5726923
CID 5726923
CID 5344176
CID 5344176
CID 5740037
CID 5740037

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one (CID 135460561) is 4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one is C=CCc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(OC)c1O.
What is the InChIKey of 4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
The InChIKey is NKFDRYHNKCJHRL-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-3-4-10-7-9(8-11(25-2)14(10)20)5-6-12-17-15(21)13(19(23)24)16(22)18-12/h3,5-8,20H,1,4H2,2H3,(H2,17,18,21,22)/b6-5+.
What are the key properties of 4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one?
4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one has a molecular weight of 345.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(E)-2-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)ethenyl]-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135460561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).