4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine

C18H21N3O5 — CID 163449268

IUPAC4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine
SMILESO=[N+]([O-])c1ccc(C2CN(CCC3=CCC([N+](=O)[O-])C=C3)CCO2)cc1
InChIInChI=1S/C18H21N3O5/c22-20(23)16-5-1-14(2-6-16)9-10-19-11-12-26-18(13-19)15-3-7-17(8-4-15)21(24)25/h1-5,7-8,16,18H,6,9-13H2
InChIKeyBFFMPLZKFZJDSU-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.89
Rot. Bonds6

About 4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine

4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine (PubChem CID 163449268) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine.

Molecular Properties

Compound Name4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine
PubChem CID163449268
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine
SMILESO=[N+]([O-])c1ccc(C2CN(CCC3=CCC([N+](=O)[O-])C=C3)CCO2)cc1
InChIInChI=1S/C18H21N3O5/c22-20(23)16-5-1-14(2-6-16)9-10-19-11-12-26-18(13-19)15-3-7-17(8-4-15)21(24)25/h1-5,7-8,16,18H,6,9-13H2
InChIKeyBFFMPLZKFZJDSU-UHFFFAOYSA-N
XLogP2.89
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.89
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 4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine?
The IUPAC name of 4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine (CID 163449268) is 4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine.
What is the SMILES notation for 4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine?
The canonical SMILES for 4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine is O=[N+]([O-])c1ccc(C2CN(CCC3=CCC([N+](=O)[O-])C=C3)CCO2)cc1.
What is the InChIKey of 4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine?
The InChIKey is BFFMPLZKFZJDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c22-20(23)16-5-1-14(2-6-16)9-10-19-11-12-26-18(13-19)15-3-7-17(8-4-15)21(24)25/h1-5,7-8,16,18H,6,9-13H2.
What are the key properties of 4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine?
4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine has a molecular weight of 359.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrocyclohexa-1,5-dien-1-yl)ethyl]-2-(4-nitrophenyl)morpholine is sourced from PubChem (CID 163449268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).