4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine

C12H16N2O3 — CID 142899526

IUPAC4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine
SMILESO=[N+]([O-])C1=CC=CC(CN2CCOCC2)C=C1
InChIInChI=1S/C12H16N2O3/c15-14(16)12-3-1-2-11(4-5-12)10-13-6-8-17-9-7-13/h1-5,11H,6-10H2
InChIKeyBLFYDISPZBIFMN-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.22
Rot. Bonds3

About 4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine

4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine (PubChem CID 142899526) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine.

Molecular Properties

Compound Name4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine
PubChem CID142899526
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine
SMILESO=[N+]([O-])C1=CC=CC(CN2CCOCC2)C=C1
InChIInChI=1S/C12H16N2O3/c15-14(16)12-3-1-2-11(4-5-12)10-13-6-8-17-9-7-13/h1-5,11H,6-10H2
InChIKeyBLFYDISPZBIFMN-UHFFFAOYSA-N
XLogP1.22
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.22
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 4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine?
The IUPAC name of 4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine (CID 142899526) is 4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine.
What is the SMILES notation for 4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine?
The canonical SMILES for 4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine is O=[N+]([O-])C1=CC=CC(CN2CCOCC2)C=C1.
What is the InChIKey of 4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine?
The InChIKey is BLFYDISPZBIFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c15-14(16)12-3-1-2-11(4-5-12)10-13-6-8-17-9-7-13/h1-5,11H,6-10H2.
What are the key properties of 4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine?
4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine has a molecular weight of 236.27 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrocyclohepta-2,4,6-trien-1-yl)methyl]morpholine is sourced from PubChem (CID 142899526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).