5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline

C13H14BrN3O3 — CID 133388625

IUPAC5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
SMILESCc1noc(C)c1CCNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrN3O3/c1-8-11(9(2)20-16-8)5-6-15-12-7-10(14)3-4-13(12)17(18)19/h3-4,7,15H,5-6H2,1-2H3
InChIKeyZDYMBZSFHYRQCS-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.62
Rot. Bonds5

About 5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline

5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline (PubChem CID 133388625) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
PubChem CID133388625
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
SMILESCc1noc(C)c1CCNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrN3O3/c1-8-11(9(2)20-16-8)5-6-15-12-7-10(14)3-4-13(12)17(18)19/h3-4,7,15H,5-6H2,1-2H3
InChIKeyZDYMBZSFHYRQCS-UHFFFAOYSA-N
XLogP3.62
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.62
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

N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methoxy-4-nitroaniline
CID 133320662
2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline
CID 133347618
5-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitroaniline
CID 65341784
4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide
CID 133347499
1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone
CID 133347489
5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 65343052
N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine
CID 65343415
5-bromo-2-nitro-N-pent-3-ynylaniline
CID 116644467
2-(5-bromo-2-nitroanilino)ethanesulfonamide
CID 65341959
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide
CID 115714898
5-bromo-N-hex-5-ynyl-2-nitroaniline
CID 103780127

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline?
The IUPAC name of 5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline (CID 133388625) is 5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline is Cc1noc(C)c1CCNc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline?
The InChIKey is ZDYMBZSFHYRQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-8-11(9(2)20-16-8)5-6-15-12-7-10(14)3-4-13(12)17(18)19/h3-4,7,15H,5-6H2,1-2H3.
What are the key properties of 5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline?
5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline has a molecular weight of 340.18 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 133388625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).