3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione

C16H8ClNO5 — CID 86081138

IUPAC3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione
SMILESO=C1OC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C16H8ClNO5/c17-11-5-1-9(2-6-11)13-14(16(20)23-15(13)19)10-3-7-12(8-4-10)18(21)22/h1-8H
InChIKeyUPZKSWYKHFAVAI-UHFFFAOYSA-N
MW329.70 g/mol
LogP3.24
Rot. Bonds3

About 3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione

3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione (PubChem CID 86081138) has the molecular formula C16H8ClNO5 and a molecular weight of 329.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione
PubChem CID86081138
Molecular FormulaC16H8ClNO5
Molecular Weight329.70 g/mol
Exact Mass329.01
IUPAC Name3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione
SMILESO=C1OC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C16H8ClNO5/c17-11-5-1-9(2-6-11)13-14(16(20)23-15(13)19)10-3-7-12(8-4-10)18(21)22/h1-8H
InChIKeyUPZKSWYKHFAVAI-UHFFFAOYSA-N
XLogP3.24
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.70
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

CID 70381437
CID 70381437
1-chloro-4-nitrobenzene;ethane
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carbonochloridic acid;1-chloro-4-nitrobenzene
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methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate
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1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
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3-(4-chlorophenyl)-5-(4-nitrophenyl)-1,2-oxazole
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1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
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3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580703
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CID 57438279

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione (CID 86081138) is 3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione is O=C1OC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione?
The InChIKey is UPZKSWYKHFAVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClNO5/c17-11-5-1-9(2-6-11)13-14(16(20)23-15(13)19)10-3-7-12(8-4-10)18(21)22/h1-8H.
What are the key properties of 3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione?
3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione has a molecular weight of 329.70 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione is sourced from PubChem (CID 86081138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).