4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one

C16H11BrN2O4 — CID 56642407

IUPAC4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one
SMILESO=C1OCC(Nc2ccc([N+](=O)[O-])cc2)=C1c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O4/c17-11-3-1-10(2-4-11)15-14(9-23-16(15)20)18-12-5-7-13(8-6-12)19(21)22/h1-8,18H,9H2
InChIKeyMBDBGFAQNFGKCF-UHFFFAOYSA-N
MW375.18 g/mol
LogP3.74
Rot. Bonds4

About 4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one

4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one (PubChem CID 56642407) has the molecular formula C16H11BrN2O4 and a molecular weight of 375.18 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one
PubChem CID56642407
Molecular FormulaC16H11BrN2O4
Molecular Weight375.18 g/mol
Exact Mass373.99
IUPAC Name4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one
SMILESO=C1OCC(Nc2ccc([N+](=O)[O-])cc2)=C1c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O4/c17-11-3-1-10(2-4-11)15-14(9-23-16(15)20)18-12-5-7-13(8-6-12)19(21)22/h1-8,18H,9H2
InChIKeyMBDBGFAQNFGKCF-UHFFFAOYSA-N
XLogP3.74
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 53.74
H-Bond Donors ≤ 51
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 4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one?
The IUPAC name of 4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one (CID 56642407) is 4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one.
What is the SMILES notation for 4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one?
The canonical SMILES for 4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one is O=C1OCC(Nc2ccc([N+](=O)[O-])cc2)=C1c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one?
The InChIKey is MBDBGFAQNFGKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O4/c17-11-3-1-10(2-4-11)15-14(9-23-16(15)20)18-12-5-7-13(8-6-12)19(21)22/h1-8,18H,9H2.
What are the key properties of 4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one?
4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one has a molecular weight of 375.18 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(4-nitroanilino)-2H-furan-5-one is sourced from PubChem (CID 56642407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).