3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline

C11H8Br2N2O3 — CID 82864724

IUPAC3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(Br)o2)cc1Br
InChIInChI=1S/C11H8Br2N2O3/c12-9-5-7(1-3-10(9)15(16)17)14-6-8-2-4-11(13)18-8/h1-5,14H,6H2
InChIKeyTZOAAMUWCICFCT-UHFFFAOYSA-N
MW376.00 g/mol
LogP4.32
Rot. Bonds4

About 3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline

3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline (PubChem CID 82864724) has the molecular formula C11H8Br2N2O3 and a molecular weight of 376.00 g/mol. Its IUPAC name is 3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline
PubChem CID82864724
Molecular FormulaC11H8Br2N2O3
Molecular Weight376.00 g/mol
Exact Mass373.89
IUPAC Name3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(Br)o2)cc1Br
InChIInChI=1S/C11H8Br2N2O3/c12-9-5-7(1-3-10(9)15(16)17)14-6-8-2-4-11(13)18-8/h1-5,14H,6H2
InChIKeyTZOAAMUWCICFCT-UHFFFAOYSA-N
XLogP4.32
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.00
LogP ≤ 54.32
H-Bond Donors ≤ 51
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

4-bromo-N-[(5-bromofuran-2-yl)methyl]-2-nitroaniline
CID 43746586
3-bromo-4-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 82864862
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
3-bromo-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 82864277
N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757461
N-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline
CID 55032311
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865
3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline
CID 104653215
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 82862423

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline?
The IUPAC name of 3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline (CID 82864724) is 3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline?
The canonical SMILES for 3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2ccc(Br)o2)cc1Br.
What is the InChIKey of 3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline?
The InChIKey is TZOAAMUWCICFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2N2O3/c12-9-5-7(1-3-10(9)15(16)17)14-6-8-2-4-11(13)18-8/h1-5,14H,6H2.
What are the key properties of 3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline?
3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline has a molecular weight of 376.00 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 82864724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).