N-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline

C12H9Br2N5O — CID 62084486

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline
SMILESBrc1cc(CNc2cccc(-c3nn[nH]n3)c2)oc1Br
InChIInChI=1S/C12H9Br2N5O/c13-10-5-9(20-11(10)14)6-15-8-3-1-2-7(4-8)12-16-18-19-17-12/h1-5,15H,6H2,(H,16,17,18,19)
InChIKeyZYNSJXQMBORHDG-UHFFFAOYSA-N
MW399.05 g/mol
LogP3.60
Rot. Bonds4

About N-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline

N-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline (PubChem CID 62084486) has the molecular formula C12H9Br2N5O and a molecular weight of 399.05 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline
PubChem CID62084486
Molecular FormulaC12H9Br2N5O
Molecular Weight399.05 g/mol
Exact Mass396.92
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline
SMILESBrc1cc(CNc2cccc(-c3nn[nH]n3)c2)oc1Br
InChIInChI=1S/C12H9Br2N5O/c13-10-5-9(20-11(10)14)6-15-8-3-1-2-7(4-8)12-16-18-19-17-12/h1-5,15H,6H2,(H,16,17,18,19)
InChIKeyZYNSJXQMBORHDG-UHFFFAOYSA-N
XLogP3.60
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.05
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline (CID 62084486) is N-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline is Brc1cc(CNc2cccc(-c3nn[nH]n3)c2)oc1Br.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline?
The InChIKey is ZYNSJXQMBORHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N5O/c13-10-5-9(20-11(10)14)6-15-8-3-1-2-7(4-8)12-16-18-19-17-12/h1-5,15H,6H2,(H,16,17,18,19).
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline?
N-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline has a molecular weight of 399.05 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromofuran-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 62084486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).