6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C17H12ClN3O5 — CID 3330609

IUPAC6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCc1ccc(Cl)cc1-c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])o1
InChIInChI=1S/C17H12ClN3O5/c1-9-2-3-10(18)8-12(9)14-7-5-11(26-14)4-6-13-15(21(24)25)16(22)20-17(23)19-13/h2-8H,1H3,(H2,19,20,22,23)
InChIKeyMASGBBGPGRLFFD-UHFFFAOYSA-N
MW373.75 g/mol
LogP3.36
Rot. Bonds4

About 6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 3330609) has the molecular formula C17H12ClN3O5 and a molecular weight of 373.75 g/mol. Its IUPAC name is 6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID3330609
Molecular FormulaC17H12ClN3O5
Molecular Weight373.75 g/mol
Exact Mass373.05
IUPAC Name6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCc1ccc(Cl)cc1-c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])o1
InChIInChI=1S/C17H12ClN3O5/c1-9-2-3-10(18)8-12(9)14-7-5-11(26-14)4-6-13-15(21(24)25)16(22)20-17(23)19-13/h2-8H,1H3,(H2,19,20,22,23)
InChIKeyMASGBBGPGRLFFD-UHFFFAOYSA-N
XLogP3.36
TPSA122.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 3330609) is 6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is Cc1ccc(Cl)cc1-c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])o1.
What is the InChIKey of 6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is MASGBBGPGRLFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O5/c1-9-2-3-10(18)8-12(9)14-7-5-11(26-14)4-6-13-15(21(24)25)16(22)20-17(23)19-13/h2-8H,1H3,(H2,19,20,22,23).
What are the key properties of 6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 373.75 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(5-chloro-2-methylphenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3330609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).