azepan-1-yl-(5-nitrofuran-2-yl)methanone

C11H14N2O4 — CID 2435526

IUPACazepan-1-yl-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCCCCC1
InChIInChI=1S/C11H14N2O4/c14-11(12-7-3-1-2-4-8-12)9-5-6-10(17-9)13(15)16/h5-6H,1-4,7-8H2
InChIKeyCFBAPNSGBMBYEX-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.20
Rot. Bonds2

About azepan-1-yl-(5-nitrofuran-2-yl)methanone

azepan-1-yl-(5-nitrofuran-2-yl)methanone (PubChem CID 2435526) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is azepan-1-yl-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(5-nitrofuran-2-yl)methanone
PubChem CID2435526
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Nameazepan-1-yl-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCCCCC1
InChIInChI=1S/C11H14N2O4/c14-11(12-7-3-1-2-4-8-12)9-5-6-10(17-9)13(15)16/h5-6H,1-4,7-8H2
InChIKeyCFBAPNSGBMBYEX-UHFFFAOYSA-N
XLogP2.20
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.20
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'}

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(5-nitrofuran-2-yl)methanone?
The IUPAC name of azepan-1-yl-(5-nitrofuran-2-yl)methanone (CID 2435526) is azepan-1-yl-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for azepan-1-yl-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for azepan-1-yl-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(5-nitrofuran-2-yl)methanone?
The InChIKey is CFBAPNSGBMBYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c14-11(12-7-3-1-2-4-8-12)9-5-6-10(17-9)13(15)16/h5-6H,1-4,7-8H2.
What are the key properties of azepan-1-yl-(5-nitrofuran-2-yl)methanone?
azepan-1-yl-(5-nitrofuran-2-yl)methanone has a molecular weight of 238.24 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 2435526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).