4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride

C13H17ClN2O4 — CID 70598986

IUPAC4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride
SMILESCCN1CCOC(=COc2ccc([N+](=O)[O-])cc2)C1.Cl
InChIInChI=1S/C13H16N2O4.ClH/c1-2-14-7-8-18-13(9-14)10-19-12-5-3-11(4-6-12)15(16)17;/h3-6,10H,2,7-9H2,1H3;1H
InChIKeyOXYKDHKVQQTDBY-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.59
Rot. Bonds4

About 4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride

4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride (PubChem CID 70598986) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride.

Molecular Properties

Compound Name4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride
PubChem CID70598986
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride
SMILESCCN1CCOC(=COc2ccc([N+](=O)[O-])cc2)C1.Cl
InChIInChI=1S/C13H16N2O4.ClH/c1-2-14-7-8-18-13(9-14)10-19-12-5-3-11(4-6-12)15(16)17;/h3-6,10H,2,7-9H2,1H3;1H
InChIKeyOXYKDHKVQQTDBY-UHFFFAOYSA-N
XLogP2.59
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride?
The IUPAC name of 4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride (CID 70598986) is 4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride.
What is the SMILES notation for 4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride?
The canonical SMILES for 4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride is CCN1CCOC(=COc2ccc([N+](=O)[O-])cc2)C1.Cl.
What is the InChIKey of 4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride?
The InChIKey is OXYKDHKVQQTDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4.ClH/c1-2-14-7-8-18-13(9-14)10-19-12-5-3-11(4-6-12)15(16)17;/h3-6,10H,2,7-9H2,1H3;1H.
What are the key properties of 4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride?
4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride has a molecular weight of 300.74 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(4-nitrophenoxy)methylidene]morpholine;hydrochloride is sourced from PubChem (CID 70598986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).