3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline

C12H10Br2N2O3 — CID 104653215

IUPAC3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(Br)c1)c1ccc(Br)o1
InChIInChI=1S/C12H10Br2N2O3/c1-7(11-4-5-12(14)19-11)15-8-2-3-10(16(17)18)9(13)6-8/h2-7,15H,1H3
InChIKeyMEJLUSIOXUNHDY-UHFFFAOYSA-N
MW390.03 g/mol
LogP4.89
Rot. Bonds4

About 3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline

3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline (PubChem CID 104653215) has the molecular formula C12H10Br2N2O3 and a molecular weight of 390.03 g/mol. Its IUPAC name is 3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline
PubChem CID104653215
Molecular FormulaC12H10Br2N2O3
Molecular Weight390.03 g/mol
Exact Mass387.91
IUPAC Name3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(Br)c1)c1ccc(Br)o1
InChIInChI=1S/C12H10Br2N2O3/c1-7(11-4-5-12(14)19-11)15-8-2-3-10(16(17)18)9(13)6-8/h2-7,15H,1H3
InChIKeyMEJLUSIOXUNHDY-UHFFFAOYSA-N
XLogP4.89
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.03
LogP ≤ 54.89
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'}

Analyze 3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(5-bromofuran-2-yl)ethyl]-4-methyl-2-nitroaniline
CID 104652507
3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82861759
3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 106758020
N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline
CID 104652554
3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline
CID 82865241
3-bromo-N-heptan-4-yl-4-nitroaniline
CID 82864207
3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline
CID 82864724
4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline
CID 79767523
N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-4-methylaniline
CID 104651996
4-[1-(5-bromofuran-2-yl)ethylamino]phenol
CID 104652665
N-[1-(5-bromofuran-2-yl)ethyl]-4-chloroaniline
CID 104652071
(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide
CID 82864467

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline?
The IUPAC name of 3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline (CID 104653215) is 3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline is CC(Nc1ccc([N+](=O)[O-])c(Br)c1)c1ccc(Br)o1.
What is the InChIKey of 3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline?
The InChIKey is MEJLUSIOXUNHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2O3/c1-7(11-4-5-12(14)19-11)15-8-2-3-10(16(17)18)9(13)6-8/h2-7,15H,1H3.
What are the key properties of 3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline?
3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline has a molecular weight of 390.03 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 104653215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).