N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline

C13H12Br2N2O3 — CID 63477611

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
SMILESCc1cc(NCc2cc(Br)c(Br)o2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H12Br2N2O3/c1-7-3-11(12(17(18)19)4-8(7)2)16-6-9-5-10(14)13(15)20-9/h3-5,16H,6H2,1-2H3
InChIKeyRNCYENSYEHEYPT-UHFFFAOYSA-N
MW404.06 g/mol
LogP4.94
Rot. Bonds4

About N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline

N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline (PubChem CID 63477611) has the molecular formula C13H12Br2N2O3 and a molecular weight of 404.06 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
PubChem CID63477611
Molecular FormulaC13H12Br2N2O3
Molecular Weight404.06 g/mol
Exact Mass401.92
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
SMILESCc1cc(NCc2cc(Br)c(Br)o2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H12Br2N2O3/c1-7-3-11(12(17(18)19)4-8(7)2)16-6-9-5-10(14)13(15)20-9/h3-5,16H,6H2,1-2H3
InChIKeyRNCYENSYEHEYPT-UHFFFAOYSA-N
XLogP4.94
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.06
LogP ≤ 54.94
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 N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-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-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline
CID 112557580
N-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline
CID 55032311
4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile
CID 78965483
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 55037525
2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine
CID 66385600
N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103145087
N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757461
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline
CID 62132426
5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 65341989
2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol
CID 107694431

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline (CID 63477611) is N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline is Cc1cc(NCc2cc(Br)c(Br)o2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline?
The InChIKey is RNCYENSYEHEYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O3/c1-7-3-11(12(17(18)19)4-8(7)2)16-6-9-5-10(14)13(15)20-9/h3-5,16H,6H2,1-2H3.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline?
N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline has a molecular weight of 404.06 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline is sourced from PubChem (CID 63477611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).