2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline

C12H12BrN3O3 — CID 121355017

IUPAC2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline
SMILESCNc1c(Br)cc(-c2c(C)noc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O3/c1-6-11(7(2)19-15-6)8-4-9(13)12(14-3)10(5-8)16(17)18/h4-5,14H,1-3H3
InChIKeyKJUSPIFBNHCKFY-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.67
Rot. Bonds3

About 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline

2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline (PubChem CID 121355017) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline.

Molecular Properties

Compound Name2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline
PubChem CID121355017
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline
SMILESCNc1c(Br)cc(-c2c(C)noc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O3/c1-6-11(7(2)19-15-6)8-4-9(13)12(14-3)10(5-8)16(17)18/h4-5,14H,1-3H3
InChIKeyKJUSPIFBNHCKFY-UHFFFAOYSA-N
XLogP3.67
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.67
H-Bond Donors ≤ 51
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

2-bromo-4-fluoro-N-methyl-6-nitroaniline
CID 119017200
methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate
CID 137353790
N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitrophenyl]-2-oxaspiro[3.3]heptan-6-amine
CID 134457688
3,5-dimethyl-4-(6-nitro-3-pyridinyl)-1,2-oxazole
CID 121374373
3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one
CID 159728341
carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium)
CID 161085402
4-(7-bromo-2-methyl-3H-indol-5-yl)-3,5-dimethyl-1,2-oxazole
CID 158347173
methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate
CID 142331175
1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
CID 122649150
4-(3-benzyl-1-methyl-7-nitro-2H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole
CID 141428052
2,6-dibromo-N-methyl-4-nitroaniline
CID 67155784
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline?
The IUPAC name of 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline (CID 121355017) is 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline.
What is the SMILES notation for 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline?
The canonical SMILES for 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline is CNc1c(Br)cc(-c2c(C)noc2C)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline?
The InChIKey is KJUSPIFBNHCKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-6-11(7(2)19-15-6)8-4-9(13)12(14-3)10(5-8)16(17)18/h4-5,14H,1-3H3.
What are the key properties of 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline?
2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline has a molecular weight of 326.15 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline is sourced from PubChem (CID 121355017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).