6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C17H12N4O7 — CID 6148327

IUPAC6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCc1cc(-c2ccc(/C=C/c3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N4O7/c1-9-8-10(2-6-13(9)20(24)25)14-7-4-11(28-14)3-5-12-15(21(26)27)16(22)19-17(23)18-12/h2-8H,1H3,(H2,18,19,22,23)/b5-3+
InChIKeyVTIZHBVHJPOYCV-HWKANZROSA-N
MW384.30 g/mol
LogP2.62
Rot. Bonds5

About 6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 6148327) has the molecular formula C17H12N4O7 and a molecular weight of 384.30 g/mol. Its IUPAC name is 6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID6148327
Molecular FormulaC17H12N4O7
Molecular Weight384.30 g/mol
Exact Mass384.07
IUPAC Name6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCc1cc(-c2ccc(/C=C/c3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N4O7/c1-9-8-10(2-6-13(9)20(24)25)14-7-4-11(28-14)3-5-12-15(21(26)27)16(22)19-17(23)18-12/h2-8H,1H3,(H2,18,19,22,23)/b5-3+
InChIKeyVTIZHBVHJPOYCV-HWKANZROSA-N
XLogP2.62
TPSA165.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 6148327) is 6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is Cc1cc(-c2ccc(/C=C/c3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is VTIZHBVHJPOYCV-HWKANZROSA-N. The full InChI is InChI=1S/C17H12N4O7/c1-9-8-10(2-6-13(9)20(24)25)14-7-4-11(28-14)3-5-12-15(21(26)27)16(22)19-17(23)18-12/h2-8H,1H3,(H2,18,19,22,23)/b5-3+.
What are the key properties of 6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 384.30 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 6148327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).