methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate

C13H15BrN2O5 — CID 79764169

IUPACmethyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(c2ccc([N+](=O)[O-])cc2Br)CCO1
InChIInChI=1S/C13H15BrN2O5/c1-20-13(17)7-10-8-15(4-5-21-10)12-3-2-9(16(18)19)6-11(12)14/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyCSQDWACVVWTIOZ-UHFFFAOYSA-N
MW359.18 g/mol
LogP2.13
Rot. Bonds4

About methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate

methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate (PubChem CID 79764169) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate
PubChem CID79764169
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Namemethyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(c2ccc([N+](=O)[O-])cc2Br)CCO1
InChIInChI=1S/C13H15BrN2O5/c1-20-13(17)7-10-8-15(4-5-21-10)12-3-2-9(16(18)19)6-11(12)14/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyCSQDWACVVWTIOZ-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid
CID 66435372
methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate
CID 115538665
methyl 2-[4-(2-methyl-6-nitrophenyl)morpholin-2-yl]acetate
CID 79764686
methyl 4-(2-fluoro-4-nitrophenyl)morpholine-2-carboxylate
CID 78926230
methyl 2-[4-(3-bromo-2-pyridinyl)morpholin-2-yl]acetate
CID 115538633
2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
CID 66435837
methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate
CID 115534921
methyl 2-[4-(4-nitro-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetate
CID 79765325
2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608690
1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
CID 63845492
methyl 2-[4-(4-methylsulfonylphenyl)morpholin-2-yl]acetate
CID 115538670
methyl 2-[4-(4-cyano-3-fluorophenyl)morpholin-2-yl]acetate
CID 115534647

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate (CID 79764169) is methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate is COC(=O)CC1CN(c2ccc([N+](=O)[O-])cc2Br)CCO1.
What is the InChIKey of methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate?
The InChIKey is CSQDWACVVWTIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-20-13(17)7-10-8-15(4-5-21-10)12-3-2-9(16(18)19)6-11(12)14/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate?
methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate has a molecular weight of 359.18 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-bromo-4-nitrophenyl)morpholin-2-yl]acetate is sourced from PubChem (CID 79764169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).