1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene

C20H23N3O5 — CID 22363124

IUPAC1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene
SMILESCCN1CCCCC(Oc2ccc([N+](=O)[O-])cc2)C1.O=[N+]([O-])c1cc2ccc1=2
InChIInChI=1S/C14H20N2O3.C6H3NO2/c1-2-15-10-4-3-5-14(11-15)19-13-8-6-12(7-9-13)16(17)18;8-7(9)6-3-4-1-2-5(4)6/h6-9,14H,2-5,10-11H2,1H3;1-3H
InChIKeyBSRDVPWNAWMRIW-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.04
Rot. Bonds5

About 1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene

1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene (PubChem CID 22363124) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene.

Molecular Properties

Compound Name1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene
PubChem CID22363124
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene
SMILESCCN1CCCCC(Oc2ccc([N+](=O)[O-])cc2)C1.O=[N+]([O-])c1cc2ccc1=2
InChIInChI=1S/C14H20N2O3.C6H3NO2/c1-2-15-10-4-3-5-14(11-15)19-13-8-6-12(7-9-13)16(17)18;8-7(9)6-3-4-1-2-5(4)6/h6-9,14H,2-5,10-11H2,1H3;1-3H
InChIKeyBSRDVPWNAWMRIW-UHFFFAOYSA-N
XLogP4.04
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene?
The IUPAC name of 1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene (CID 22363124) is 1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene.
What is the SMILES notation for 1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene?
The canonical SMILES for 1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene is CCN1CCCCC(Oc2ccc([N+](=O)[O-])cc2)C1.O=[N+]([O-])c1cc2ccc1=2.
What is the InChIKey of 1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene?
The InChIKey is BSRDVPWNAWMRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.C6H3NO2/c1-2-15-10-4-3-5-14(11-15)19-13-8-6-12(7-9-13)16(17)18;8-7(9)6-3-4-1-2-5(4)6/h6-9,14H,2-5,10-11H2,1H3;1-3H.
What are the key properties of 1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene?
1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene has a molecular weight of 385.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-nitrophenoxy)azepane;2-nitrobicyclo[2.2.0]hexa-1(4),2,5-triene is sourced from PubChem (CID 22363124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).