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

C12H10Br2ClNO2 — CID 55033030

IUPAC2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-5-methoxyaniline
SMILESCOc1ccc(Cl)c(NCc2cc(Br)c(Br)o2)c1
InChIInChI=1S/C12H10Br2ClNO2/c1-17-7-2-3-10(15)11(5-7)16-6-8-4-9(13)12(14)18-8/h2-5,16H,6H2,1H3
InChIKeyOTSYHHAKGNBGLP-UHFFFAOYSA-N
MW395.48 g/mol
LogP5.08
Rot. Bonds4

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

2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-5-methoxyaniline (PubChem CID 55033030) has the molecular formula C12H10Br2ClNO2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-5-methoxyaniline
PubChem CID55033030
Molecular FormulaC12H10Br2ClNO2
Molecular Weight395.48 g/mol
Exact Mass392.88
IUPAC Name2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-5-methoxyaniline
SMILESCOc1ccc(Cl)c(NCc2cc(Br)c(Br)o2)c1
InChIInChI=1S/C12H10Br2ClNO2/c1-17-7-2-3-10(15)11(5-7)16-6-8-4-9(13)12(14)18-8/h2-5,16H,6H2,1H3
InChIKeyOTSYHHAKGNBGLP-UHFFFAOYSA-N
XLogP5.08
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-5-methoxyaniline?
The IUPAC name of 2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-5-methoxyaniline (CID 55033030) is 2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-5-methoxyaniline.
What is the SMILES notation for 2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-5-methoxyaniline?
The canonical SMILES for 2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-5-methoxyaniline is COc1ccc(Cl)c(NCc2cc(Br)c(Br)o2)c1.
What is the InChIKey of 2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-5-methoxyaniline?
The InChIKey is OTSYHHAKGNBGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2ClNO2/c1-17-7-2-3-10(15)11(5-7)16-6-8-4-9(13)12(14)18-8/h2-5,16H,6H2,1H3.
What are the key properties of 2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-5-methoxyaniline?
2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-5-methoxyaniline has a molecular weight of 395.48 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-5-methoxyaniline is sourced from PubChem (CID 55033030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).