(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate

C18H16Cl2N2O5 — CID 7890013

IUPAC(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(OCc1c(Cl)cccc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16Cl2N2O5/c19-14-2-1-3-15(20)13(14)11-27-18(23)12-4-5-16(17(10-12)22(24)25)21-6-8-26-9-7-21/h1-5,10H,6-9,11H2
InChIKeyRCORAMSGEJOESJ-UHFFFAOYSA-N
MW411.24 g/mol
LogP4.10
Rot. Bonds5

About (2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate

(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 7890013) has the molecular formula C18H16Cl2N2O5 and a molecular weight of 411.24 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID7890013
Molecular FormulaC18H16Cl2N2O5
Molecular Weight411.24 g/mol
Exact Mass410.04
IUPAC Name(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(OCc1c(Cl)cccc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16Cl2N2O5/c19-14-2-1-3-15(20)13(14)11-27-18(23)12-4-5-16(17(10-12)22(24)25)21-6-8-26-9-7-21/h1-5,10H,6-9,11H2
InChIKeyRCORAMSGEJOESJ-UHFFFAOYSA-N
XLogP4.10
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 54.10
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

(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3948921
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42982960
(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate
CID 4651314
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 16605188
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 29169236
(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 4812655
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
CID 5182164
(2-anilino-1,3-thiazol-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 23734568
[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
4-morpholin-4-yl-3-nitro-N-phenylmethoxybenzamide
CID 18139156

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of (2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate (CID 7890013) is (2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate is O=C(OCc1c(Cl)cccc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is RCORAMSGEJOESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O5/c19-14-2-1-3-15(20)13(14)11-27-18(23)12-4-5-16(17(10-12)22(24)25)21-6-8-26-9-7-21/h1-5,10H,6-9,11H2.
What are the key properties of (2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate?
(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 411.24 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 7890013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).