azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone

C18H20N2O4 — CID 25161713

IUPACazocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCCCC1
InChIInChI=1S/C18H20N2O4/c21-18(19-12-4-2-1-3-5-13-19)17-11-10-16(24-17)14-6-8-15(9-7-14)20(22)23/h6-11H,1-5,12-13H2
InChIKeySPRBQTBRSXQXAI-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.26
Rot. Bonds3

About azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone

azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone (PubChem CID 25161713) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone
PubChem CID25161713
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Nameazocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCCCC1
InChIInChI=1S/C18H20N2O4/c21-18(19-12-4-2-1-3-5-13-19)17-11-10-16(24-17)14-6-8-15(9-7-14)20(22)23/h6-11H,1-5,12-13H2
InChIKeySPRBQTBRSXQXAI-UHFFFAOYSA-N
XLogP4.26
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
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'}

Analyze azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone?
The IUPAC name of azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone (CID 25161713) is azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone.
What is the SMILES notation for azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone?
The canonical SMILES for azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone is O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCCCC1.
What is the InChIKey of azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone?
The InChIKey is SPRBQTBRSXQXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-18(19-12-4-2-1-3-5-13-19)17-11-10-16(24-17)14-6-8-15(9-7-14)20(22)23/h6-11H,1-5,12-13H2.
What are the key properties of azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone?
azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone has a molecular weight of 328.37 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone is sourced from PubChem (CID 25161713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).