2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride

C16H23ClN2O4 — CID 134110400

IUPAC2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride
SMILESCc1c(C)c([N+](=O)[O-])c(C)c(C)c1C(=O)CN1CCOCC1.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-10-12(3)16(18(20)21)13(4)11(2)15(10)14(19)9-17-5-7-22-8-6-17;/h5-9H2,1-4H3;1H
InChIKeyMBAVDVKHYYPFDO-UHFFFAOYSA-N
MW342.82 g/mol
LogP2.77
Rot. Bonds4

About 2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride

2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride (PubChem CID 134110400) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is 2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride
PubChem CID134110400
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride
SMILESCc1c(C)c([N+](=O)[O-])c(C)c(C)c1C(=O)CN1CCOCC1.Cl
InChIInChI=1S/C16H22N2O4.ClH/c1-10-12(3)16(18(20)21)13(4)11(2)15(10)14(19)9-17-5-7-22-8-6-17;/h5-9H2,1-4H3;1H
InChIKeyMBAVDVKHYYPFDO-UHFFFAOYSA-N
XLogP2.77
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride?
The IUPAC name of 2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride (CID 134110400) is 2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride.
What is the SMILES notation for 2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride?
The canonical SMILES for 2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride is Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1C(=O)CN1CCOCC1.Cl.
What is the InChIKey of 2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride?
The InChIKey is MBAVDVKHYYPFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4.ClH/c1-10-12(3)16(18(20)21)13(4)11(2)15(10)14(19)9-17-5-7-22-8-6-17;/h5-9H2,1-4H3;1H.
What are the key properties of 2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride?
2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride has a molecular weight of 342.82 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-1-(2,3,5,6-tetramethyl-4-nitrophenyl)ethanone;hydrochloride is sourced from PubChem (CID 134110400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).