5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one

C12H14BrNO4 — CID 79844964

IUPAC5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
SMILESCC(=O)CCCOc1c(C)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrNO4/c1-8-6-10(13)7-11(14(16)17)12(8)18-5-3-4-9(2)15/h6-7H,3-5H2,1-2H3
InChIKeyFMDJISMVLBBNAM-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.41
Rot. Bonds6

About 5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one

5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one (PubChem CID 79844964) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one.

Molecular Properties

Compound Name5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
PubChem CID79844964
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
SMILESCC(=O)CCCOc1c(C)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrNO4/c1-8-6-10(13)7-11(14(16)17)12(8)18-5-3-4-9(2)15/h6-7H,3-5H2,1-2H3
InChIKeyFMDJISMVLBBNAM-UHFFFAOYSA-N
XLogP3.41
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 79843180
2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
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
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 79843602
1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone
CID 116541744

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one?
The IUPAC name of 5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one (CID 79844964) is 5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one.
What is the SMILES notation for 5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one?
The canonical SMILES for 5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one is CC(=O)CCCOc1c(C)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one?
The InChIKey is FMDJISMVLBBNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-8-6-10(13)7-11(14(16)17)12(8)18-5-3-4-9(2)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one?
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one has a molecular weight of 316.15 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one is sourced from PubChem (CID 79844964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).