6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C13H11N3O5 — CID 92911296

IUPAC6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCOc1cccc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O5/c1-21-9-4-2-3-8(7-9)5-6-10-11(16(19)20)12(17)15-13(18)14-10/h2-7H,1H3,(H2,14,15,17,18)/b6-5-
InChIKeyHZHRPAGNRIOZKF-WAYWQWQTSA-N
MW289.25 g/mol
LogP1.15
Rot. Bonds4

About 6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 92911296) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID92911296
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCOc1cccc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O5/c1-21-9-4-2-3-8(7-9)5-6-10-11(16(19)20)12(17)15-13(18)14-10/h2-7H,1H3,(H2,14,15,17,18)/b6-5-
InChIKeyHZHRPAGNRIOZKF-WAYWQWQTSA-N
XLogP1.15
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.15
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

5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2956513
6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126322211
3,5-dichloro-6-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-pyridin-2-one
CID 141221396
6-[2-[4-(N-methylanilino)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3941765
6-[(E)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6077398
6-[2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 4270063
6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3111770
6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 5349685
6-[(E)-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6177841
[2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate
CID 6251633
5-nitro-6-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 5344236
6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6289204

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 92911296) is 6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is COc1cccc(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is HZHRPAGNRIOZKF-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-21-9-4-2-3-8(7-9)5-6-10-11(16(19)20)12(17)15-13(18)14-10/h2-7H,1H3,(H2,14,15,17,18)/b6-5-.
What are the key properties of 6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 289.25 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 92911296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).