2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid

C13H9BrN4O3 — CID 3022383

IUPAC2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2ccc(-c3ccc(Br)cc3)o2)n1
InChIInChI=1S/C13H9BrN4O3/c14-9-3-1-8(2-4-9)10-5-6-11(21-10)13-15-17-18(16-13)7-12(19)20/h1-6H,7H2,(H,19,20)
InChIKeyJFXNNAISANQOEB-UHFFFAOYSA-N
MW349.14 g/mol
LogP2.45
Rot. Bonds4

About 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid

2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid (PubChem CID 3022383) has the molecular formula C13H9BrN4O3 and a molecular weight of 349.14 g/mol. Its IUPAC name is 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid
PubChem CID3022383
Molecular FormulaC13H9BrN4O3
Molecular Weight349.14 g/mol
Exact Mass347.99
IUPAC Name2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2ccc(-c3ccc(Br)cc3)o2)n1
InChIInChI=1S/C13H9BrN4O3/c14-9-3-1-8(2-4-9)10-5-6-11(21-10)13-15-17-18(16-13)7-12(19)20/h1-6H,7H2,(H,19,20)
InChIKeyJFXNNAISANQOEB-UHFFFAOYSA-N
XLogP2.45
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid (CID 3022383) is 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2ccc(-c3ccc(Br)cc3)o2)n1.
What is the InChIKey of 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid?
The InChIKey is JFXNNAISANQOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O3/c14-9-3-1-8(2-4-9)10-5-6-11(21-10)13-15-17-18(16-13)7-12(19)20/h1-6H,7H2,(H,19,20).
What are the key properties of 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid?
2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid has a molecular weight of 349.14 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(4-bromophenyl)furan-2-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 3022383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).