2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol

C19H19N2O4+ — CID 4644742

IUPAC2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C(C#Cc2ccccc2)[NH+]2CCOCC2)c1
InChIInChI=1S/C19H18N2O4/c22-19-9-7-16(21(23)24)14-17(19)18(20-10-12-25-13-11-20)8-6-15-4-2-1-3-5-15/h1-5,7,9,14,18,22H,10-13H2/p+1
InChIKeyNNUMAVFPEBRJND-UHFFFAOYSA-O
MW339.37 g/mol
LogP1.31
Rot. Bonds3

About 2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol

2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol (PubChem CID 4644742) has the molecular formula C19H19N2O4+ and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol
PubChem CID4644742
Molecular FormulaC19H19N2O4+
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C(C#Cc2ccccc2)[NH+]2CCOCC2)c1
InChIInChI=1S/C19H18N2O4/c22-19-9-7-16(21(23)24)14-17(19)18(20-10-12-25-13-11-20)8-6-15-4-2-1-3-5-15/h1-5,7,9,14,18,22H,10-13H2/p+1
InChIKeyNNUMAVFPEBRJND-UHFFFAOYSA-O
XLogP1.31
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[2-[(1R)-1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl]phenyl]benzenesulfonamide
CID 6969563
2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol
CID 45146465
1-[2-[2-(4-nitrophenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-ol
CID 12014341
(1R)-1-[2-(3-methylbut-2-enoxy)-5-nitrophenyl]-3-phenylprop-2-yn-1-ol
CID 101418679
4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide
CID 51055916
3-amino-2-(2-hydroxy-5-nitrophenyl)propanoic acid
CID 117324797
2-[(1S)-1-aminoprop-2-enyl]-4-nitrophenol
CID 130614433
1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium
CID 7366059
2-nitro-4-(2-phenylethynyl)phenol
CID 70533673
2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252
2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol
CID 171312782
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911

Frequently Asked Questions

What is the IUPAC name of 2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol?
The IUPAC name of 2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol (CID 4644742) is 2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol.
What is the SMILES notation for 2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol?
The canonical SMILES for 2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(C(C#Cc2ccccc2)[NH+]2CCOCC2)c1.
What is the InChIKey of 2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol?
The InChIKey is NNUMAVFPEBRJND-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N2O4/c22-19-9-7-16(21(23)24)14-17(19)18(20-10-12-25-13-11-20)8-6-15-4-2-1-3-5-15/h1-5,7,9,14,18,22H,10-13H2/p+1.
What are the key properties of 2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol?
2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol has a molecular weight of 339.37 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol is sourced from PubChem (CID 4644742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).