1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one

C12H14BrNO4 — CID 79841915

IUPAC1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)C(C)C
InChIInChI=1S/C12H14BrNO4/c1-7(2)11(15)6-18-12-8(3)4-9(13)5-10(12)14(16)17/h4-5,7H,6H2,1-3H3
InChIKeyXCIAWKWAWZIIRM-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.27
Rot. Bonds5

About 1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one

1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one (PubChem CID 79841915) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
PubChem CID79841915
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)C(C)C
InChIInChI=1S/C12H14BrNO4/c1-7(2)11(15)6-18-12-8(3)4-9(13)5-10(12)14(16)17/h4-5,7H,6H2,1-3H3
InChIKeyXCIAWKWAWZIIRM-UHFFFAOYSA-N
XLogP3.27
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836
ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
CID 79842764
2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 79843602
2-(4-bromo-2-methyl-6-nitrophenoxy)propanehydrazide
CID 79844395
2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 79843601
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one?
The IUPAC name of 1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one (CID 79841915) is 1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one.
What is the SMILES notation for 1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one?
The canonical SMILES for 1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one is Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)C(C)C.
What is the InChIKey of 1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one?
The InChIKey is XCIAWKWAWZIIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7(2)11(15)6-18-12-8(3)4-9(13)5-10(12)14(16)17/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one?
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one has a molecular weight of 316.15 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one is sourced from PubChem (CID 79841915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).