4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid

C13H17BrN2O5 — CID 79843180

IUPAC4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
SMILESCNC(C)(CCOc1c(C)cc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17BrN2O5/c1-8-6-9(14)7-10(16(19)20)11(8)21-5-4-13(2,15-3)12(17)18/h6-7,15H,4-5H2,1-3H3,(H,17,18)
InChIKeyMQHIUKYHMDIMLE-UHFFFAOYSA-N
MW361.19 g/mol
LogP2.50
Rot. Bonds7

About 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid

4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid (PubChem CID 79843180) has the molecular formula C13H17BrN2O5 and a molecular weight of 361.19 g/mol. Its IUPAC name is 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
PubChem CID79843180
Molecular FormulaC13H17BrN2O5
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Name4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
SMILESCNC(C)(CCOc1c(C)cc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17BrN2O5/c1-8-6-9(14)7-10(16(19)20)11(8)21-5-4-13(2,15-3)12(17)18/h6-7,15H,4-5H2,1-3H3,(H,17,18)
InChIKeyMQHIUKYHMDIMLE-UHFFFAOYSA-N
XLogP2.50
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.50
H-Bond Donors ≤ 52
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

4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 103589419
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide
CID 79843683
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonyl chloride
CID 79842594
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene
CID 79844931
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974
ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
CID 79842764
2-[3-(4-bromo-2-methyl-6-nitrophenoxy)azetidin-3-yl]acetic acid
CID 107140939

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid?
The IUPAC name of 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid (CID 79843180) is 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid?
The canonical SMILES for 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid is CNC(C)(CCOc1c(C)cc(Br)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid?
The InChIKey is MQHIUKYHMDIMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5/c1-8-6-9(14)7-10(16(19)20)11(8)21-5-4-13(2,15-3)12(17)18/h6-7,15H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid?
4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid has a molecular weight of 361.19 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 79843180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).