4-(1,2-dinitroethyl)morpholine

C6H11N3O5 — CID 134974239

IUPAC4-(1,2-dinitroethyl)morpholine
SMILESO=[N+]([O-])CC(N1CCOCC1)[N+](=O)[O-]
InChIInChI=1S/C6H11N3O5/c10-8(11)5-6(9(12)13)7-1-3-14-4-2-7/h6H,1-5H2
InChIKeyYXYZUMJNCJYYMD-UHFFFAOYSA-N
MW205.17 g/mol
LogP-0.80
Rot. Bonds4

About 4-(1,2-dinitroethyl)morpholine

4-(1,2-dinitroethyl)morpholine (PubChem CID 134974239) has the molecular formula C6H11N3O5 and a molecular weight of 205.17 g/mol. Its IUPAC name is 4-(1,2-dinitroethyl)morpholine.

Molecular Properties

Compound Name4-(1,2-dinitroethyl)morpholine
PubChem CID134974239
Molecular FormulaC6H11N3O5
Molecular Weight205.17 g/mol
Exact Mass205.07
IUPAC Name4-(1,2-dinitroethyl)morpholine
SMILESO=[N+]([O-])CC(N1CCOCC1)[N+](=O)[O-]
InChIInChI=1S/C6H11N3O5/c10-8(11)5-6(9(12)13)7-1-3-14-4-2-7/h6H,1-5H2
InChIKeyYXYZUMJNCJYYMD-UHFFFAOYSA-N
XLogP-0.80
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-0.80
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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Related Compounds

4-(2-nitroethyl)morpholine
CID 66731033
1-morpholin-4-ylethane-1,2-dithiol
CID 123167945
4-[(2S)-2-nitrobutyl]morpholine
CID 76964371
4-[(Z)-3-(4-methylphenyl)-1-morpholin-4-yl-4-nitrobut-2-enyl]morpholine
CID 134872823
2-morpholin-4-yl-2-(4-nitrophenyl)ethanamine
CID 82041960
3-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-5-nitroimidazol-4-amine
CID 18156199
4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
1,3-dimethyl-N-[(2R)-2-morpholin-4-ylpropyl]-4-nitropyrazol-5-amine
CID 94190299
4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine
CID 2928740
4-pentan-3-ylmorpholine
CID 641553
1-(1-nitropropan-2-yl)piperazine
CID 157095570
2-morpholin-4-yl-2-(4-nitrophenyl)acetonitrile
CID 84747445

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dinitroethyl)morpholine?
The IUPAC name of 4-(1,2-dinitroethyl)morpholine (CID 134974239) is 4-(1,2-dinitroethyl)morpholine.
What is the SMILES notation for 4-(1,2-dinitroethyl)morpholine?
The canonical SMILES for 4-(1,2-dinitroethyl)morpholine is O=[N+]([O-])CC(N1CCOCC1)[N+](=O)[O-].
What is the InChIKey of 4-(1,2-dinitroethyl)morpholine?
The InChIKey is YXYZUMJNCJYYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O5/c10-8(11)5-6(9(12)13)7-1-3-14-4-2-7/h6H,1-5H2.
What are the key properties of 4-(1,2-dinitroethyl)morpholine?
4-(1,2-dinitroethyl)morpholine has a molecular weight of 205.17 g/mol, XLogP of -0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dinitroethyl)morpholine is sourced from PubChem (CID 134974239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).