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

C11H9BrN2O3 — CID 106885203

IUPACN-[(3-bromofuran-2-yl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1occc1Br
InChIInChI=1S/C11H9BrN2O3/c12-8-5-6-17-11(8)7-13-9-3-1-2-4-10(9)14(15)16/h1-6,13H,7H2
InChIKeyORFSRQXWCBNOIE-UHFFFAOYSA-N
MW297.11 g/mol
LogP3.56
Rot. Bonds4

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

N-[(3-bromofuran-2-yl)methyl]-2-nitroaniline (PubChem CID 106885203) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is N-[(3-bromofuran-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-bromofuran-2-yl)methyl]-2-nitroaniline
PubChem CID106885203
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC NameN-[(3-bromofuran-2-yl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1occc1Br
InChIInChI=1S/C11H9BrN2O3/c12-8-5-6-17-11(8)7-13-9-3-1-2-4-10(9)14(15)16/h1-6,13H,7H2
InChIKeyORFSRQXWCBNOIE-UHFFFAOYSA-N
XLogP3.56
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 53.56
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

2-bromo-N-[(3-bromofuran-2-yl)methyl]aniline
CID 103880716
N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline
CID 106885206
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline
CID 102832918
N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline
CID 106885053
2-(2-nitroanilino)ethylazanium iodide
CID 158180928
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
4-[(2-nitroanilino)methyl]phenol
CID 43425831
N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
CID 43785461
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075
N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline
CID 14182881
N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline
CID 62344545

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromofuran-2-yl)methyl]-2-nitroaniline?
The IUPAC name of N-[(3-bromofuran-2-yl)methyl]-2-nitroaniline (CID 106885203) is N-[(3-bromofuran-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(3-bromofuran-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(3-bromofuran-2-yl)methyl]-2-nitroaniline is O=[N+]([O-])c1ccccc1NCc1occc1Br.
What is the InChIKey of N-[(3-bromofuran-2-yl)methyl]-2-nitroaniline?
The InChIKey is ORFSRQXWCBNOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c12-8-5-6-17-11(8)7-13-9-3-1-2-4-10(9)14(15)16/h1-6,13H,7H2.
What are the key properties of N-[(3-bromofuran-2-yl)methyl]-2-nitroaniline?
N-[(3-bromofuran-2-yl)methyl]-2-nitroaniline has a molecular weight of 297.11 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromofuran-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 106885203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).