N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline

C15H11BrN2O3 — CID 80700535

IUPACN-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2coc3ccccc23)ccc1Br
InChIInChI=1S/C15H11BrN2O3/c16-13-6-5-11(7-14(13)18(19)20)17-8-10-9-21-15-4-2-1-3-12(10)15/h1-7,9,17H,8H2
InChIKeyHYLJFKCJFGIHPD-UHFFFAOYSA-N
MW347.17 g/mol
LogP4.72
Rot. Bonds4

About N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline

N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline (PubChem CID 80700535) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline.

Molecular Properties

Compound NameN-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline
PubChem CID80700535
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC NameN-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2coc3ccccc23)ccc1Br
InChIInChI=1S/C15H11BrN2O3/c16-13-6-5-11(7-14(13)18(19)20)17-8-10-9-21-15-4-2-1-3-12(10)15/h1-7,9,17H,8H2
InChIKeyHYLJFKCJFGIHPD-UHFFFAOYSA-N
XLogP4.72
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 54.72
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-(1H-indol-3-ylmethyl)-3-nitroaniline
CID 79754427
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219
N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline
CID 107334592
N-(1-benzofuran-3-ylmethyl)-6-bromopyridin-3-amine
CID 103934299
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline
CID 79753840
4-bromo-N-(furan-3-ylmethyl)-3-nitroaniline
CID 79768212
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 80700752
4-bromo-N-[(2-methoxy-5-methylphenyl)methyl]-3-nitroaniline
CID 79753868
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865
4-bromo-3-nitro-N-prop-2-ynylaniline
CID 79767607

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline?
The IUPAC name of N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline (CID 80700535) is N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline.
What is the SMILES notation for N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline?
The canonical SMILES for N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline is O=[N+]([O-])c1cc(NCc2coc3ccccc23)ccc1Br.
What is the InChIKey of N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline?
The InChIKey is HYLJFKCJFGIHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-13-6-5-11(7-14(13)18(19)20)17-8-10-9-21-15-4-2-1-3-12(10)15/h1-7,9,17H,8H2.
What are the key properties of N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline?
N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline has a molecular weight of 347.17 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline is sourced from PubChem (CID 80700535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).