methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate

C15H19ClN2O5 — CID 133388764

IUPACmethyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate
SMILESCCC1CN(c2cc(Cl)c(C(=O)OC)cc2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C15H19ClN2O5/c1-4-10-8-17(7-9(2)23-10)13-6-12(16)11(15(19)22-3)5-14(13)18(20)21/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyMGPDNJHPLLUOSZ-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.04
Rot. Bonds4

About methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate

methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate (PubChem CID 133388764) has the molecular formula C15H19ClN2O5 and a molecular weight of 342.78 g/mol. Its IUPAC name is methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate
PubChem CID133388764
Molecular FormulaC15H19ClN2O5
Molecular Weight342.78 g/mol
Exact Mass342.10
IUPAC Namemethyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate
SMILESCCC1CN(c2cc(Cl)c(C(=O)OC)cc2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C15H19ClN2O5/c1-4-10-8-17(7-9(2)23-10)13-6-12(16)11(15(19)22-3)5-14(13)18(20)21/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyMGPDNJHPLLUOSZ-UHFFFAOYSA-N
XLogP3.04
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.04
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

methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917
methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
CID 133368445
methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate
CID 133388554
methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate
CID 175374876
methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate
CID 133394494
methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate
CID 133394172
methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
CID 133389042
[4-(5-methoxy-2-nitrophenyl)-6-methylmorpholin-2-yl]methanol
CID 102935192
methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate
CID 133394020
methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate
CID 133474967
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol
CID 102933448

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate?
The IUPAC name of methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate (CID 133388764) is methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate is CCC1CN(c2cc(Cl)c(C(=O)OC)cc2[N+](=O)[O-])CC(C)O1.
What is the InChIKey of methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate?
The InChIKey is MGPDNJHPLLUOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O5/c1-4-10-8-17(7-9(2)23-10)13-6-12(16)11(15(19)22-3)5-14(13)18(20)21/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate?
methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate has a molecular weight of 342.78 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate is sourced from PubChem (CID 133388764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).