2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

C12H13BrN2O4 — CID 19870961

IUPAC2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
SMILESCC1(C)CON(Cc2ccc([N+](=O)[O-])cc2Br)C1=O
InChIInChI=1S/C12H13BrN2O4/c1-12(2)7-19-14(11(12)16)6-8-3-4-9(15(17)18)5-10(8)13/h3-5H,6-7H2,1-2H3
InChIKeyGPYOBBJQHAQMFL-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.66
Rot. Bonds3

About 2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one (PubChem CID 19870961) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one.

Molecular Properties

Compound Name2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
PubChem CID19870961
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
SMILESCC1(C)CON(Cc2ccc([N+](=O)[O-])cc2Br)C1=O
InChIInChI=1S/C12H13BrN2O4/c1-12(2)7-19-14(11(12)16)6-8-3-4-9(15(17)18)5-10(8)13/h3-5H,6-7H2,1-2H3
InChIKeyGPYOBBJQHAQMFL-UHFFFAOYSA-N
XLogP2.66
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.66
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'}

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Related Compounds

N-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 59621180
2-[(4-Amino-2-bromophenyl)methyl]-4,4-dimethyl-3-isoxazolidinone
CID 14550851
2-[(2-Bromo-4-hydrazinylphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 13934981
2-[(2-Bromo-4-hydrazinylphenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;hydrochloride
CID 13934982
N'-[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]acetohydrazide
CID 13934991
2-[(4-Amino-2-bromophenyl)methyl]-1,2-oxazolidin-3-one
CID 19870959
2-[[3-Bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoic acid
CID 57069169
Ethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate
CID 57209862
N-[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]-2,2-dimethylpropanamide
CID 13557256
N-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide
CID 60791382
3-[(2-bromo-4-nitrophenyl)methylamino]-N-butan-2-ylpropanamide
CID 61021723
3-[(2-bromo-4-nitrophenyl)methylamino]-N-methylpropanamide
CID 61862232

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The IUPAC name of 2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one (CID 19870961) is 2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one.
What is the SMILES notation for 2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The canonical SMILES for 2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one is CC1(C)CON(Cc2ccc([N+](=O)[O-])cc2Br)C1=O.
What is the InChIKey of 2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
The InChIKey is GPYOBBJQHAQMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c1-12(2)7-19-14(11(12)16)6-8-3-4-9(15(17)18)5-10(8)13/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?
2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one has a molecular weight of 329.15 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-nitrophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one is sourced from PubChem (CID 19870961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).