(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate

C17H15ClN2O5 — CID 4812655

IUPAC(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O5/c18-13-2-4-14(5-3-13)25-17(21)12-1-6-15(16(11-12)20(22)23)19-7-9-24-10-8-19/h1-6,11H,7-10H2
InChIKeyQQLTUKQDXPFTDK-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.30
Rot. Bonds4

About (4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate

(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 4812655) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is (4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID4812655
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O5/c18-13-2-4-14(5-3-13)25-17(21)12-1-6-15(16(11-12)20(22)23)19-7-9-24-10-8-19/h1-6,11H,7-10H2
InChIKeyQQLTUKQDXPFTDK-UHFFFAOYSA-N
XLogP3.30
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 18267392
(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 7890013
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 16605188
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42982960
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate
CID 7913025
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378437
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of (4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate (CID 4812655) is (4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for (4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for (4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate is O=C(Oc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is QQLTUKQDXPFTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c18-13-2-4-14(5-3-13)25-17(21)12-1-6-15(16(11-12)20(22)23)19-7-9-24-10-8-19/h1-6,11H,7-10H2.
What are the key properties of (4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate?
(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 362.77 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 4812655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).