2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid

C11H7BrN6O2 — CID 115296114

IUPAC2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid
SMILESO=C(O)c1cc(Nc2cncc3nnnn23)ccc1Br
InChIInChI=1S/C11H7BrN6O2/c12-8-2-1-6(3-7(8)11(19)20)14-9-4-13-5-10-15-16-17-18(9)10/h1-5,14H,(H,19,20)
InChIKeyPOTNIKCUYKBDDX-UHFFFAOYSA-N
MW335.12 g/mol
LogP1.72
Rot. Bonds3

About 2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid

2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid (PubChem CID 115296114) has the molecular formula C11H7BrN6O2 and a molecular weight of 335.12 g/mol. Its IUPAC name is 2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid
PubChem CID115296114
Molecular FormulaC11H7BrN6O2
Molecular Weight335.12 g/mol
Exact Mass333.98
IUPAC Name2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid
SMILESO=C(O)c1cc(Nc2cncc3nnnn23)ccc1Br
InChIInChI=1S/C11H7BrN6O2/c12-8-2-1-6(3-7(8)11(19)20)14-9-4-13-5-10-15-16-17-18(9)10/h1-5,14H,(H,19,20)
InChIKeyPOTNIKCUYKBDDX-UHFFFAOYSA-N
XLogP1.72
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid (CID 115296114) is 2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid is O=C(O)c1cc(Nc2cncc3nnnn23)ccc1Br.
What is the InChIKey of 2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid?
The InChIKey is POTNIKCUYKBDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN6O2/c12-8-2-1-6(3-7(8)11(19)20)14-9-4-13-5-10-15-16-17-18(9)10/h1-5,14H,(H,19,20).
What are the key properties of 2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid?
2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid has a molecular weight of 335.12 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(tetrazolo[1,5-a]pyrazin-5-ylamino)benzoic acid is sourced from PubChem (CID 115296114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).