methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate

C11H13BrN2O4 — CID 114382467

IUPACmethyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4/c1-13(7-11(15)18-2)6-8-3-4-9(12)5-10(8)14(16)17/h3-5H,6-7H2,1-2H3
InChIKeyUBDHHSGTSNFFBW-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.96
Rot. Bonds5

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

methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate (PubChem CID 114382467) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate
PubChem CID114382467
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Namemethyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4/c1-13(7-11(15)18-2)6-8-3-4-9(12)5-10(8)14(16)17/h3-5H,6-7H2,1-2H3
InChIKeyUBDHHSGTSNFFBW-UHFFFAOYSA-N
XLogP1.96
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
methyl 2-[(4-bromo-2-fluorophenyl)methyl-methylamino]acetate
CID 60670448
methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate
CID 107350578
5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate
CID 141201969
3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol
CID 114382518
methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
CID 115605565
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549
2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 114382089
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate?
The IUPAC name of methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate (CID 114382467) is methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate is COC(=O)CN(C)Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate?
The InChIKey is UBDHHSGTSNFFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-13(7-11(15)18-2)6-8-3-4-9(12)5-10(8)14(16)17/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate?
methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate has a molecular weight of 317.14 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate is sourced from PubChem (CID 114382467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).