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

C18H13N3O5 — CID 2956513

IUPAC5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2cccc(Oc3ccccc3)c2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C18H13N3O5/c22-17-16(21(24)25)15(19-18(23)20-17)10-9-12-5-4-8-14(11-12)26-13-6-2-1-3-7-13/h1-11H,(H2,19,20,22,23)
InChIKeyRTCGNVREZYDKKV-UHFFFAOYSA-N
MW351.32 g/mol
LogP2.93
Rot. Bonds5

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

5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione (PubChem CID 2956513) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is 5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
PubChem CID2956513
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C=Cc2cccc(Oc3ccccc3)c2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C18H13N3O5/c22-17-16(21(24)25)15(19-18(23)20-17)10-9-12-5-4-8-14(11-12)26-13-6-2-1-3-7-13/h1-11H,(H2,19,20,22,23)
InChIKeyRTCGNVREZYDKKV-UHFFFAOYSA-N
XLogP2.93
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.93
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

6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92911296
6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126322211
6-[2-[4-(N-methylanilino)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3941765
5-nitro-6-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 5344236
6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 4273981
1-(2-nitroethenyl)-3-phenoxybenzene
CID 2732974
6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2956574
6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941339
6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3111770
6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 5091211
6-[(E)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6077398
4-hydroxy-5-nitro-2-[(Z)-2-[3-(2-phenoxyethoxy)phenyl]ethenyl]-1H-pyrimidin-6-one
CID 71710722

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione (CID 2956513) is 5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(C=Cc2cccc(Oc3ccccc3)c2)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione?
The InChIKey is RTCGNVREZYDKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5/c22-17-16(21(24)25)15(19-18(23)20-17)10-9-12-5-4-8-14(11-12)26-13-6-2-1-3-7-13/h1-11H,(H2,19,20,22,23).
What are the key properties of 5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione?
5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione has a molecular weight of 351.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 2956513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).