methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate

C19H19ClN2O5 — CID 133394494

IUPACmethyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCOC(c3ccccc3C)C2)cc1Cl
InChIInChI=1S/C19H19ClN2O5/c1-12-5-3-4-6-13(12)18-11-21(7-8-27-18)16-10-15(20)14(19(23)26-2)9-17(16)22(24)25/h3-6,9-10,18H,7-8,11H2,1-2H3
InChIKeyUBDXRCTWIWKVKW-UHFFFAOYSA-N
MW390.82 g/mol
LogP3.92
Rot. Bonds4

About methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate

methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate (PubChem CID 133394494) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate
PubChem CID133394494
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Namemethyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCOC(c3ccccc3C)C2)cc1Cl
InChIInChI=1S/C19H19ClN2O5/c1-12-5-3-4-6-13(12)18-11-21(7-8-27-18)16-10-15(20)14(19(23)26-2)9-17(16)22(24)25/h3-6,9-10,18H,7-8,11H2,1-2H3
InChIKeyUBDXRCTWIWKVKW-UHFFFAOYSA-N
XLogP3.92
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 53.92
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-(2-cyanomorpholin-4-yl)-5-nitrobenzoate
CID 133388554
methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
CID 133368445
methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917
methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate
CID 133388764
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
CID 133394504
methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate
CID 133394172
methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate
CID 36597374
[2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol
CID 133354219
methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
CID 133389042
methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate
CID 133474967
5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile
CID 133354168
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
CID 36722872

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate?
The IUPAC name of methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate (CID 133394494) is methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate?
The canonical SMILES for methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(N2CCOC(c3ccccc3C)C2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate?
The InChIKey is UBDXRCTWIWKVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-12-5-3-4-6-13(12)18-11-21(7-8-27-18)16-10-15(20)14(19(23)26-2)9-17(16)22(24)25/h3-6,9-10,18H,7-8,11H2,1-2H3.
What are the key properties of methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate?
methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate has a molecular weight of 390.82 g/mol, XLogP of 3.92, 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-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate is sourced from PubChem (CID 133394494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).