2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline

C12H10Br2N2O4 — CID 103412105

IUPAC2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
SMILESCOc1cc(NCc2ccc([N+](=O)[O-])o2)c(Br)cc1Br
InChIInChI=1S/C12H10Br2N2O4/c1-19-11-5-10(8(13)4-9(11)14)15-6-7-2-3-12(20-7)16(17)18/h2-5,15H,6H2,1H3
InChIKeyPWIJOVMEMGXJDT-UHFFFAOYSA-N
MW406.03 g/mol
LogP4.33
Rot. Bonds5

About 2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline

2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline (PubChem CID 103412105) has the molecular formula C12H10Br2N2O4 and a molecular weight of 406.03 g/mol. Its IUPAC name is 2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
PubChem CID103412105
Molecular FormulaC12H10Br2N2O4
Molecular Weight406.03 g/mol
Exact Mass403.90
IUPAC Name2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
SMILESCOc1cc(NCc2ccc([N+](=O)[O-])o2)c(Br)cc1Br
InChIInChI=1S/C12H10Br2N2O4/c1-19-11-5-10(8(13)4-9(11)14)15-6-7-2-3-12(20-7)16(17)18/h2-5,15H,6H2,1H3
InChIKeyPWIJOVMEMGXJDT-UHFFFAOYSA-N
XLogP4.33
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.03
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 12957246
2-methoxy-5-methyl-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43761092
2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 103411489
2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 81271060
4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid
CID 63744142
2-methoxy-N-[(5-nitrofuran-2-yl)methyl]pyridin-3-amine
CID 43786255
4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine
CID 43791135
methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43779971
N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
CID 62345097
methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43788035
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43781200

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline?
The IUPAC name of 2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline (CID 103412105) is 2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline.
What is the SMILES notation for 2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline?
The canonical SMILES for 2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline is COc1cc(NCc2ccc([N+](=O)[O-])o2)c(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline?
The InChIKey is PWIJOVMEMGXJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2O4/c1-19-11-5-10(8(13)4-9(11)14)15-6-7-2-3-12(20-7)16(17)18/h2-5,15H,6H2,1H3.
What are the key properties of 2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline?
2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline has a molecular weight of 406.03 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline is sourced from PubChem (CID 103412105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).