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

C12H10Br2N2O3 — CID 112557580

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NCc2cc(Br)c(Br)o2)c1
InChIInChI=1S/C12H10Br2N2O3/c1-7-2-3-11(16(17)18)10(4-7)15-6-8-5-9(13)12(14)19-8/h2-5,15H,6H2,1H3
InChIKeyUDVFBCBRKNAXIZ-UHFFFAOYSA-N
MW390.03 g/mol
LogP4.63
Rot. Bonds4

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

N-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline (PubChem CID 112557580) has the molecular formula C12H10Br2N2O3 and a molecular weight of 390.03 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline
PubChem CID112557580
Molecular FormulaC12H10Br2N2O3
Molecular Weight390.03 g/mol
Exact Mass387.91
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NCc2cc(Br)c(Br)o2)c1
InChIInChI=1S/C12H10Br2N2O3/c1-7-2-3-11(16(17)18)10(4-7)15-6-8-5-9(13)12(14)19-8/h2-5,15H,6H2,1H3
InChIKeyUDVFBCBRKNAXIZ-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
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-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477611
N-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline
CID 55032311
4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile
CID 78965483
2-bromo-4-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115715963
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 115912414
4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 107737999
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338
CID 89060793
CID 89060793
2-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-5-methylaniline
CID 82761309
5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 65341989
N-[(4,5-dibromofuran-2-yl)methyl]-4-methylaniline
CID 62084803

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline (CID 112557580) is N-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline is Cc1ccc([N+](=O)[O-])c(NCc2cc(Br)c(Br)o2)c1.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline?
The InChIKey is UDVFBCBRKNAXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2O3/c1-7-2-3-11(16(17)18)10(4-7)15-6-8-5-9(13)12(14)19-8/h2-5,15H,6H2,1H3.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline?
N-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline has a molecular weight of 390.03 g/mol, XLogP of 4.63, 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]-5-methyl-2-nitroaniline is sourced from PubChem (CID 112557580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).