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

C14H13N3O4 — CID 6289204

IUPAC6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H13N3O4/c1-8-3-4-10(9(2)7-8)5-6-11-12(17(20)21)13(18)16-14(19)15-11/h3-7H,1-2H3,(H2,15,16,18,19)/b6-5+
InChIKeyFIFAZQGKMWVQJM-AATRIKPKSA-N
MW287.28 g/mol
LogP1.76
Rot. Bonds3

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

6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 6289204) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID6289204
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H13N3O4/c1-8-3-4-10(9(2)7-8)5-6-11-12(17(20)21)13(18)16-14(19)15-11/h3-7H,1-2H3,(H2,15,16,18,19)/b6-5+
InChIKeyFIFAZQGKMWVQJM-AATRIKPKSA-N
XLogP1.76
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6148327
6-[2-(2-hydroxy-3-nitrophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3441193
5-nitro-6-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrimidine-2,4-dione
CID 6058163
6-[2-(4-bromophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941339
6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2956574
6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941617
5-nitro-6-[2-(2-propoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2841072
6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126392586
6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92911296
6-[(Z)-2-(dimethylamino)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92945631
6-[2-[4-(dimethylamino)-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3111770
6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3330609

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 6289204) is 6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is Cc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is FIFAZQGKMWVQJM-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-8-3-4-10(9(2)7-8)5-6-11-12(17(20)21)13(18)16-14(19)15-11/h3-7H,1-2H3,(H2,15,16,18,19)/b6-5+.
What are the key properties of 6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 287.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 6289204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).