2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol

C19H18N2O4 — CID 45146465

IUPAC2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(C(C#Cc2ccccc2)N2CCOCC2)c1O
InChIInChI=1S/C19H18N2O4/c22-19-16(7-4-8-18(19)21(23)24)17(20-11-13-25-14-12-20)10-9-15-5-2-1-3-6-15/h1-8,17,22H,11-14H2
InChIKeySOHRVDMTMRLIRK-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.73
Rot. Bonds3

About 2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol

2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol (PubChem CID 45146465) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol.

Molecular Properties

Compound Name2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol
PubChem CID45146465
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(C(C#Cc2ccccc2)N2CCOCC2)c1O
InChIInChI=1S/C19H18N2O4/c22-19-16(7-4-8-18(19)21(23)24)17(20-11-13-25-14-12-20)10-9-15-5-2-1-3-6-15/h1-8,17,22H,11-14H2
InChIKeySOHRVDMTMRLIRK-UHFFFAOYSA-N
XLogP2.73
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(1-morpholin-4-yl-3-phenylprop-2-ynyl)phenol
CID 102055055
4-[(1R)-1-(4-methoxyphenyl)-3-phenylprop-2-ynyl]morpholine
CID 869202
2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol
CID 4644742
N-[(2S)-2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-(2-nitrophenyl)acetamide
CID 37051019
4-(1-cyclohexyl-5-phenylpenta-1,4-diyn-3-yl)morpholine
CID 132547689
4-[morpholin-4-yl-[4-(2-phenylethynyl)phenyl]methyl]morpholine
CID 623968
2-nitro-6-pentan-3-ylphenol
CID 528951
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
benzene;2-nitrobenzoic acid
CID 19891435
4-[(Z)-2-methylsulfanyl-1,5-diphenylpent-1-en-4-yn-3-yl]morpholine
CID 102573673
2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid
CID 115932196
2-(2-hydroxy-3-nitrophenyl)benzoic acid
CID 150610038

Frequently Asked Questions

What is the IUPAC name of 2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol?
The IUPAC name of 2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol (CID 45146465) is 2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol.
What is the SMILES notation for 2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol?
The canonical SMILES for 2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol is O=[N+]([O-])c1cccc(C(C#Cc2ccccc2)N2CCOCC2)c1O.
What is the InChIKey of 2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol?
The InChIKey is SOHRVDMTMRLIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-19-16(7-4-8-18(19)21(23)24)17(20-11-13-25-14-12-20)10-9-15-5-2-1-3-6-15/h1-8,17,22H,11-14H2.
What are the key properties of 2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol?
2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol has a molecular weight of 338.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)-6-nitrophenol is sourced from PubChem (CID 45146465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).