(4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate

C17H16BrNO5 — CID 1406967

IUPAC(4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2c(C)cc(Br)cc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16BrNO5/c1-10-8-14(4-5-15(10)19(21)22)23-9-16(20)24-17-11(2)6-13(18)7-12(17)3/h4-8H,9H2,1-3H3
InChIKeyZWSCTUMSLURXDM-UHFFFAOYSA-N
MW394.22 g/mol
LogP4.27
Rot. Bonds5

About (4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate

(4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate (PubChem CID 1406967) has the molecular formula C17H16BrNO5 and a molecular weight of 394.22 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate
PubChem CID1406967
Molecular FormulaC17H16BrNO5
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Name(4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2c(C)cc(Br)cc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16BrNO5/c1-10-8-14(4-5-15(10)19(21)22)23-9-16(20)24-17-11(2)6-13(18)7-12(17)3/h4-8H,9H2,1-3H3
InChIKeyZWSCTUMSLURXDM-UHFFFAOYSA-N
XLogP4.27
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 54.27
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
2-(3-methyl-4-nitrophenoxy)-1-(2-methylphenyl)ethanone
CID 60973116
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl 2-(3-methyl-4-nitrophenoxy)acetate
CID 2072660
(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19175821
2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 113442118
2-(3-methyl-4-nitrophenoxy)-N-[(2-methylphenyl)methyl]acetamide
CID 51216495
3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 53264025
N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406901
2-(3-methyl-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 31880526
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate (CID 1406967) is (4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate is Cc1cc(OCC(=O)Oc2c(C)cc(Br)cc2C)ccc1[N+](=O)[O-].
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate?
The InChIKey is ZWSCTUMSLURXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5/c1-10-8-14(4-5-15(10)19(21)22)23-9-16(20)24-17-11(2)6-13(18)7-12(17)3/h4-8H,9H2,1-3H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate?
(4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate has a molecular weight of 394.22 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethylphenyl) 2-(3-methyl-4-nitrophenoxy)acetate is sourced from PubChem (CID 1406967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).