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

C14H16BrN3O3 — CID 133347618

IUPAC2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline
SMILESCc1noc(C)c1CCCNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H16BrN3O3/c1-9-12(10(2)21-17-9)4-3-7-16-14-6-5-11(18(19)20)8-13(14)15/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyZHWRFUDAXSOVKM-UHFFFAOYSA-N
MW354.20 g/mol
LogP4.01
Rot. Bonds6

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

2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline (PubChem CID 133347618) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline
PubChem CID133347618
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline
SMILESCc1noc(C)c1CCCNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H16BrN3O3/c1-9-12(10(2)21-17-9)4-3-7-16-14-6-5-11(18(19)20)8-13(14)15/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyZHWRFUDAXSOVKM-UHFFFAOYSA-N
XLogP4.01
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
CID 133388625
2-bromo-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 133320992
5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile
CID 133347600
2-bromo-N-[2-(6-methyl-3-pyridinyl)ethyl]-4-nitroaniline
CID 133345689
ethyl 4-(2-bromo-4-nitroanilino)butanoate
CID 64579336
5-(2-bromo-4-nitroanilino)pentanamide
CID 114162448
[2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 55367362
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459089

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline (CID 133347618) is 2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline is Cc1noc(C)c1CCCNc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline?
The InChIKey is ZHWRFUDAXSOVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-9-12(10(2)21-17-9)4-3-7-16-14-6-5-11(18(19)20)8-13(14)15/h5-6,8,16H,3-4,7H2,1-2H3.
What are the key properties of 2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline?
2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline has a molecular weight of 354.20 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline is sourced from PubChem (CID 133347618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).