2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid

C9H6BrN5O3 — CID 113281032

IUPAC2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid
SMILESO=C(Nc1ccc(Br)c(C(=O)O)c1)c1nn[nH]n1
InChIInChI=1S/C9H6BrN5O3/c10-6-2-1-4(3-5(6)9(17)18)11-8(16)7-12-14-15-13-7/h1-3H,(H,11,16)(H,17,18)(H,12,13,14,15)
InChIKeyCIBQIBGJMGEOKE-UHFFFAOYSA-N
MW312.08 g/mol
LogP0.91
Rot. Bonds3

About 2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid

2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid (PubChem CID 113281032) has the molecular formula C9H6BrN5O3 and a molecular weight of 312.08 g/mol. Its IUPAC name is 2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid
PubChem CID113281032
Molecular FormulaC9H6BrN5O3
Molecular Weight312.08 g/mol
Exact Mass310.97
IUPAC Name2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid
SMILESO=C(Nc1ccc(Br)c(C(=O)O)c1)c1nn[nH]n1
InChIInChI=1S/C9H6BrN5O3/c10-6-2-1-4(3-5(6)9(17)18)11-8(16)7-12-14-15-13-7/h1-3H,(H,11,16)(H,17,18)(H,12,13,14,15)
InChIKeyCIBQIBGJMGEOKE-UHFFFAOYSA-N
XLogP0.91
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
CID 115296846
2-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid
CID 104669902
2-bromo-5-[(5-bromopyridine-2-carbonyl)amino]benzoic acid
CID 115295703
2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 115296362
2-bromo-5-[(2-ethylbenzoyl)amino]benzoic acid
CID 115295759
2-bromo-5-[(3-hydroxypyridine-2-carbonyl)amino]benzoic acid
CID 115295735
2-bromo-5-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 115295936
2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid
CID 113281061
2-bromo-5-[(2-hydroxy-3-methylbenzoyl)amino]benzoic acid
CID 115295582
2-bromo-5-[(4-chloropyridine-2-carbonyl)amino]benzoic acid
CID 115295635
2-bromo-5-(prop-2-ynoylamino)benzoic acid
CID 115295796
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid (CID 113281032) is 2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid is O=C(Nc1ccc(Br)c(C(=O)O)c1)c1nn[nH]n1.
What is the InChIKey of 2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid?
The InChIKey is CIBQIBGJMGEOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN5O3/c10-6-2-1-4(3-5(6)9(17)18)11-8(16)7-12-14-15-13-7/h1-3H,(H,11,16)(H,17,18)(H,12,13,14,15).
What are the key properties of 2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid?
2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid has a molecular weight of 312.08 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid is sourced from PubChem (CID 113281032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).