3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline

C10H8BrN3O3 — CID 82864862

IUPAC3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2cnco2)cc1Br
InChIInChI=1S/C10H8BrN3O3/c11-9-3-7(1-2-10(9)14(15)16)13-5-8-4-12-6-17-8/h1-4,6,13H,5H2
InChIKeyIHJYBHNCJFQBQO-UHFFFAOYSA-N
MW298.10 g/mol
LogP2.96
Rot. Bonds4

About 3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline

3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline (PubChem CID 82864862) has the molecular formula C10H8BrN3O3 and a molecular weight of 298.10 g/mol. Its IUPAC name is 3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
PubChem CID82864862
Molecular FormulaC10H8BrN3O3
Molecular Weight298.10 g/mol
Exact Mass296.97
IUPAC Name3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2cnco2)cc1Br
InChIInChI=1S/C10H8BrN3O3/c11-9-3-7(1-2-10(9)14(15)16)13-5-8-4-12-6-17-8/h1-4,6,13H,5H2
InChIKeyIHJYBHNCJFQBQO-UHFFFAOYSA-N
XLogP2.96
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 52.96
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

3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline
CID 82864724
3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 82865244
3-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 82863669
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
3-bromo-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 82864277
2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 113449722
3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 82864131
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865
3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 82862423

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline?
The IUPAC name of 3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline (CID 82864862) is 3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline?
The canonical SMILES for 3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline is O=[N+]([O-])c1ccc(NCc2cnco2)cc1Br.
What is the InChIKey of 3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline?
The InChIKey is IHJYBHNCJFQBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O3/c11-9-3-7(1-2-10(9)14(15)16)13-5-8-4-12-6-17-8/h1-4,6,13H,5H2.
What are the key properties of 3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline?
3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline has a molecular weight of 298.10 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline is sourced from PubChem (CID 82864862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).