methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate

C19H17ClN2O6 — CID 55947888

IUPACmethyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCOC(c3ccc(Cl)cc3)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN2O6/c1-27-19(24)14-8-13(9-16(10-14)22(25)26)18(23)21-6-7-28-17(11-21)12-2-4-15(20)5-3-12/h2-5,8-10,17H,6-7,11H2,1H3
InChIKeyJEUSMQSZCASEIP-UHFFFAOYSA-N
MW404.81 g/mol
LogP3.25
Rot. Bonds4

About methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate

methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate (PubChem CID 55947888) has the molecular formula C19H17ClN2O6 and a molecular weight of 404.81 g/mol. Its IUPAC name is methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate
PubChem CID55947888
Molecular FormulaC19H17ClN2O6
Molecular Weight404.81 g/mol
Exact Mass404.08
IUPAC Namemethyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCOC(c3ccc(Cl)cc3)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN2O6/c1-27-19(24)14-8-13(9-16(10-14)22(25)26)18(23)21-6-7-28-17(11-21)12-2-4-15(20)5-3-12/h2-5,8-10,17H,6-7,11H2,1H3
InChIKeyJEUSMQSZCASEIP-UHFFFAOYSA-N
XLogP3.25
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.25
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'}

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Related Compounds

[2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 60587125
[2-(3,5-dichlorophenyl)morpholin-4-yl]-(4-nitrophenyl)methanone
CID 121134485
[2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone
CID 121134777
methyl 5-[(2R)-2-(4-chlorophenyl)morpholine-4-carbonyl]-1-methylpyrazole-3-carboxylate
CID 95217867
[(2R)-2-(4-chlorophenyl)morpholin-4-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 95197408
methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate
CID 55473773
(4-chloro-2-methoxyphenyl)-[(2R)-2-(4-chlorophenyl)morpholin-4-yl]methanone
CID 95203094
[2-(4-chlorophenyl)morpholin-4-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 60552657
(3,5-dimethoxyphenyl)-[2-(4-methoxyphenyl)morpholin-4-yl]methanone
CID 110327180
methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate
CID 86853723
methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate
CID 1346445
[(2R)-2-(4-chlorophenyl)morpholin-4-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone
CID 95195384

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate (CID 55947888) is methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N2CCOC(c3ccc(Cl)cc3)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate?
The InChIKey is JEUSMQSZCASEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6/c1-27-19(24)14-8-13(9-16(10-14)22(25)26)18(23)21-6-7-28-17(11-21)12-2-4-15(20)5-3-12/h2-5,8-10,17H,6-7,11H2,1H3.
What are the key properties of methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate?
methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate has a molecular weight of 404.81 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate is sourced from PubChem (CID 55947888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).