methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate

C13H15BrN2O5 — CID 104775034

IUPACmethyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H15BrN2O5/c1-20-13(17)12-8-21-5-4-15(12)7-9-2-3-10(16(18)19)6-11(9)14/h2-3,6,12H,4-5,7-8H2,1H3
InChIKeyZKNHEZBXPNDTEB-UHFFFAOYSA-N
MW359.18 g/mol
LogP1.73
Rot. Bonds4

About methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate

methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate (PubChem CID 104775034) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate
PubChem CID104775034
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Namemethyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H15BrN2O5/c1-20-13(17)12-8-21-5-4-15(12)7-9-2-3-10(16(18)19)6-11(9)14/h2-3,6,12H,4-5,7-8H2,1H3
InChIKeyZKNHEZBXPNDTEB-UHFFFAOYSA-N
XLogP1.73
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 51.73
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 4-[(2,4-difluorophenyl)methyl]morpholine-3-carboxylate
CID 113253204
4-[[2-(methylamino)-5-nitrophenyl]methyl]morpholine-3-carboxamide
CID 83099097
methyl 4-[[4-(aminomethyl)-2-methylphenyl]methyl]morpholine-3-carboxylate
CID 114478936
4-[(2-amino-5-nitrophenyl)methyl]morpholine-3-carboxamide
CID 83095659
2-[2-[(3-methoxycarbonylmorpholin-4-yl)methyl]phenyl]acetic acid
CID 104775095
methyl 4-[(5-fluoro-2-methylphenyl)methyl]morpholine-3-carboxylate
CID 115970488
methyl 4-[(2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 113247715
methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115536949
methyl 4-[(5-chloro-2-methoxyphenyl)methyl]morpholine-3-carboxylate
CID 115670695
methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 115670726
methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate
CID 104773304
1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370444

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate?
The IUPAC name of methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate (CID 104775034) is methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate?
The canonical SMILES for methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate is COC(=O)C1COCCN1Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate?
The InChIKey is ZKNHEZBXPNDTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-20-13(17)12-8-21-5-4-15(12)7-9-2-3-10(16(18)19)6-11(9)14/h2-3,6,12H,4-5,7-8H2,1H3.
What are the key properties of methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate?
methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate has a molecular weight of 359.18 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate is sourced from PubChem (CID 104775034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).