(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate

C18H17N3O7 — CID 3948921

IUPAC(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O7/c22-18(28-12-13-2-1-3-15(10-13)20(23)24)14-4-5-16(17(11-14)21(25)26)19-6-8-27-9-7-19/h1-5,10-11H,6-9,12H2
InChIKeyXGUHVOODPWIQBQ-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.70
Rot. Bonds6

About (3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate

(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 3948921) has the molecular formula C18H17N3O7 and a molecular weight of 387.35 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID3948921
Molecular FormulaC18H17N3O7
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Name(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O7/c22-18(28-12-13-2-1-3-15(10-13)20(23)24)14-4-5-16(17(11-14)21(25)26)19-6-8-27-9-7-19/h1-5,10-11H,6-9,12H2
InChIKeyXGUHVOODPWIQBQ-UHFFFAOYSA-N
XLogP2.70
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 7890013
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558
4-morpholin-4-yl-3-nitro-N-phenylmethoxybenzamide
CID 18139156
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 29169236
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404206
2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5182164
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42982960
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 5092383
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378619

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of (3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate (CID 3948921) is (3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for (3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate is O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is XGUHVOODPWIQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7/c22-18(28-12-13-2-1-3-15(10-13)20(23)24)14-4-5-16(17(11-14)21(25)26)19-6-8-27-9-7-19/h1-5,10-11H,6-9,12H2.
What are the key properties of (3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 387.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 3948921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).