2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline

C11H8BrClN2O3 — CID 81271060

IUPAC2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2cc(Cl)ccc2Br)o1
InChIInChI=1S/C11H8BrClN2O3/c12-9-3-1-7(13)5-10(9)14-6-8-2-4-11(18-8)15(16)17/h1-5,14H,6H2
InChIKeyIYPPLHMGRMDERW-UHFFFAOYSA-N
MW331.55 g/mol
LogP4.22
Rot. Bonds4

About 2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline

2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline (PubChem CID 81271060) has the molecular formula C11H8BrClN2O3 and a molecular weight of 331.55 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline
PubChem CID81271060
Molecular FormulaC11H8BrClN2O3
Molecular Weight331.55 g/mol
Exact Mass329.94
IUPAC Name2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2cc(Cl)ccc2Br)o1
InChIInChI=1S/C11H8BrClN2O3/c12-9-3-1-7(13)5-10(9)14-6-8-2-4-11(18-8)15(16)17/h1-5,14H,6H2
InChIKeyIYPPLHMGRMDERW-UHFFFAOYSA-N
XLogP4.22
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 54.22
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

2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 103412105
methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43779971
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
CID 81280840
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
CID 81264262
2,4-difluoro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43763852
2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 62811041
2-bromo-5-chloro-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 81270799
4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine
CID 43791135
2-chloro-5-methyl-N-[(5-nitrofuran-2-yl)methyl]pyridin-3-amine
CID 114050796
2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline
CID 81280909
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
6-bromo-N-[(5-nitrofuran-2-yl)methyl]naphthalen-2-amine
CID 81266383

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline (CID 81271060) is 2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline is O=[N+]([O-])c1ccc(CNc2cc(Cl)ccc2Br)o1.
What is the InChIKey of 2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline?
The InChIKey is IYPPLHMGRMDERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O3/c12-9-3-1-7(13)5-10(9)14-6-8-2-4-11(18-8)15(16)17/h1-5,14H,6H2.
What are the key properties of 2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline?
2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline has a molecular weight of 331.55 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline is sourced from PubChem (CID 81271060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).