N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline

C15H11BrN2O3 — CID 43742194

IUPACN-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cc3ccccc3o2)c(Br)c1
InChIInChI=1S/C15H11BrN2O3/c16-13-8-11(18(19)20)5-6-14(13)17-9-12-7-10-3-1-2-4-15(10)21-12/h1-8,17H,9H2
InChIKeyOHWVLZJJRGKIIQ-UHFFFAOYSA-N
MW347.17 g/mol
LogP4.72
Rot. Bonds4

About N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline

N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline (PubChem CID 43742194) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline
PubChem CID43742194
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC NameN-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cc3ccccc3o2)c(Br)c1
InChIInChI=1S/C15H11BrN2O3/c16-13-8-11(18(19)20)5-6-14(13)17-9-12-7-10-3-1-2-4-15(10)21-12/h1-8,17H,9H2
InChIKeyOHWVLZJJRGKIIQ-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

N-(1-benzofuran-2-ylmethyl)-2-fluoro-5-nitroaniline
CID 43719003
N-(1-benzofuran-2-ylmethyl)-2,4-dibromoaniline
CID 43683009
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
3-(1-benzofuran-2-ylmethylamino)-2-nitrobenzenesulfonamide
CID 75522217
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-nitroaniline
CID 43742297
5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608557
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 133379838
2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline
CID 43742230

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline (CID 43742194) is N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2cc3ccccc3o2)c(Br)c1.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline?
The InChIKey is OHWVLZJJRGKIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-13-8-11(18(19)20)5-6-14(13)17-9-12-7-10-3-1-2-4-15(10)21-12/h1-8,17H,9H2.
What are the key properties of N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline?
N-(1-benzofuran-2-ylmethyl)-2-bromo-4-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-2-ylmethyl)-2-bromo-4-nitroaniline is sourced from PubChem (CID 43742194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).