4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine

C13H18N2O3 — CID 142123483

IUPAC4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine
SMILESCCC1=C([N+](=O)[O-])CC=CC(N2CCOCC2)=C1
InChIInChI=1S/C13H18N2O3/c1-2-11-10-12(14-6-8-18-9-7-14)4-3-5-13(11)15(16)17/h3-4,10H,2,5-9H2,1H3
InChIKeyUPERDVZIHBQGGL-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.10
Rot. Bonds3

About 4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine

4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine (PubChem CID 142123483) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine.

Molecular Properties

Compound Name4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine
PubChem CID142123483
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine
SMILESCCC1=C([N+](=O)[O-])CC=CC(N2CCOCC2)=C1
InChIInChI=1S/C13H18N2O3/c1-2-11-10-12(14-6-8-18-9-7-14)4-3-5-13(11)15(16)17/h3-4,10H,2,5-9H2,1H3
InChIKeyUPERDVZIHBQGGL-UHFFFAOYSA-N
XLogP2.10
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.10
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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Related Compounds

4-(2H-pyran-5-yl)morpholine
CID 22493491
4-(2,3-difluoro-4-nitrophenyl)morpholine
CID 58072318
N-methyl-2-morpholin-4-yl-5-nitroaniline
CID 174765763
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
N-acetyl-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 138624235
4-(2-ethoxy-6-methyl-5-nitropyrimidin-4-yl)morpholine
CID 10635583
4-(3-methyl-5-nitrothiophen-2-yl)morpholine
CID 11075160
4-(4-nitro-1,2-thiazol-5-yl)morpholine
CID 71261785
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
4-(3,6-dibutoxy-2-nitrophenyl)morpholine
CID 14047752
N-(2,2-dimethylpropyl)-5-morpholin-4-yl-2-nitroaniline
CID 2959576

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine?
The IUPAC name of 4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine (CID 142123483) is 4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine.
What is the SMILES notation for 4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine?
The canonical SMILES for 4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine is CCC1=C([N+](=O)[O-])CC=CC(N2CCOCC2)=C1.
What is the InChIKey of 4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine?
The InChIKey is UPERDVZIHBQGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-11-10-12(14-6-8-18-9-7-14)4-3-5-13(11)15(16)17/h3-4,10H,2,5-9H2,1H3.
What are the key properties of 4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine?
4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine has a molecular weight of 250.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine is sourced from PubChem (CID 142123483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).