4-(4-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine

C12H16N2O3 — CID 144831869

IUPAC4-(4-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine
SMILESCC1=C([N+](=O)[O-])C=CC(N2CCOCC2)C=C1
InChIInChI=1S/C12H16N2O3/c1-10-2-3-11(4-5-12(10)14(15)16)13-6-8-17-9-7-13/h2-5,11H,6-9H2,1H3
InChIKeyDPJOHAVSWRYXQT-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.36
Rot. Bonds2

About 4-(4-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine

4-(4-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine (PubChem CID 144831869) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(4-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine.

Molecular Properties

Compound Name4-(4-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine
PubChem CID144831869
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-(4-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine
SMILESCC1=C([N+](=O)[O-])C=CC(N2CCOCC2)C=C1
InChIInChI=1S/C12H16N2O3/c1-10-2-3-11(4-5-12(10)14(15)16)13-6-8-17-9-7-13/h2-5,11H,6-9H2,1H3
InChIKeyDPJOHAVSWRYXQT-UHFFFAOYSA-N
XLogP1.36
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.36
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-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine?
The IUPAC name of 4-(4-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine (CID 144831869) is 4-(4-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine.
What is the SMILES notation for 4-(4-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine?
The canonical SMILES for 4-(4-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine is CC1=C([N+](=O)[O-])C=CC(N2CCOCC2)C=C1.
What is the InChIKey of 4-(4-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine?
The InChIKey is DPJOHAVSWRYXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-10-2-3-11(4-5-12(10)14(15)16)13-6-8-17-9-7-13/h2-5,11H,6-9H2,1H3.
What are the key properties of 4-(4-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine?
4-(4-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine has a molecular weight of 236.27 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-5-nitrocyclohepta-2,4,6-trien-1-yl)morpholine is sourced from PubChem (CID 144831869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).