N-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline

C12H10Br2N2O3 — CID 55032311

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline
SMILESCc1cc(NCc2cc(Br)c(Br)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10Br2N2O3/c1-7-4-8(2-3-11(7)16(17)18)15-6-9-5-10(13)12(14)19-9/h2-5,15H,6H2,1H3
InChIKeyWGLSAIUNOHRMCU-UHFFFAOYSA-N
MW390.03 g/mol
LogP4.63
Rot. Bonds4

About N-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline

N-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline (PubChem CID 55032311) 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]-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline
PubChem CID55032311
Molecular FormulaC12H10Br2N2O3
Molecular Weight390.03 g/mol
Exact Mass387.91
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline
SMILESCc1cc(NCc2cc(Br)c(Br)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10Br2N2O3/c1-7-4-8(2-3-11(7)16(17)18)15-6-9-5-10(13)12(14)19-9/h2-5,15H,6H2,1H3
InChIKeyWGLSAIUNOHRMCU-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]-5-methyl-2-nitroaniline
CID 112557580
N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477611
N-[(4,5-dibromofuran-2-yl)methyl]-4-methylaniline
CID 62084803
2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63047287
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline
CID 78982385
3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline
CID 82864724
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
4-methyl-2-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63324660
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline (CID 55032311) is N-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline is Cc1cc(NCc2cc(Br)c(Br)o2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline?
The InChIKey is WGLSAIUNOHRMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2O3/c1-7-4-8(2-3-11(7)16(17)18)15-6-9-5-10(13)12(14)19-9/h2-5,15H,6H2,1H3.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline?
N-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-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]-3-methyl-4-nitroaniline is sourced from PubChem (CID 55032311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).