phenacyl 2-morpholin-4-yl-5-nitrobenzoate

C19H18N2O6 — CID 7404285

IUPACphenacyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1
InChIInChI=1S/C19H18N2O6/c22-18(14-4-2-1-3-5-14)13-27-19(23)16-12-15(21(24)25)6-7-17(16)20-8-10-26-11-9-20/h1-7,12H,8-11,13H2
InChIKeyWYWUZIBXTMJVEA-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.47
Rot. Bonds6

About phenacyl 2-morpholin-4-yl-5-nitrobenzoate

phenacyl 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 7404285) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is phenacyl 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Namephenacyl 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID7404285
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Namephenacyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1
InChIInChI=1S/C19H18N2O6/c22-18(14-4-2-1-3-5-14)13-27-19(23)16-12-15(21(24)25)6-7-17(16)20-8-10-26-11-9-20/h1-7,12H,8-11,13H2
InChIKeyWYWUZIBXTMJVEA-UHFFFAOYSA-N
XLogP2.47
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Morpholin-4-yl-5-nitro-benzoic acid 4-methylsulfanyl-benzyl ester
CID 7404291
[2-(4-Morpholinyl)-5-nitrophenyl](phenyl)methanone
CID 2898037
Methyl 3-nitro-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
CID 1482212
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2435017
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 16301878
Methyl 2-(4-benzylpiperazin-1-yl)-5-nitrobenzoate
CID 2764311
(4-Methoxyphenyl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 2915477
1-(4-Nitrophenyl)piperidin-4-yl benzoate
CID 3761034
Methyl 5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 667122
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2-nitrobenzoate
CID 2619559
1-(4-Nitrophenyl)-4-piperidinyl 4-methylbenzenecarboxylate
CID 3599033
[2-Oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 3960556

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of phenacyl 2-morpholin-4-yl-5-nitrobenzoate (CID 7404285) is phenacyl 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for phenacyl 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for phenacyl 2-morpholin-4-yl-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccccc1.
What is the InChIKey of phenacyl 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is WYWUZIBXTMJVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c22-18(14-4-2-1-3-5-14)13-27-19(23)16-12-15(21(24)25)6-7-17(16)20-8-10-26-11-9-20/h1-7,12H,8-11,13H2.
What are the key properties of phenacyl 2-morpholin-4-yl-5-nitrobenzoate?
phenacyl 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 370.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 7404285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).