2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid

C10H9BrN6O3 — CID 115296846

IUPAC2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1nn[nH]n1)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C10H9BrN6O3/c11-7-2-1-5(3-6(7)9(18)19)13-10(20)12-4-8-14-16-17-15-8/h1-3H,4H2,(H,18,19)(H2,12,13,20)(H,14,15,16,17)
InChIKeyDKWVSPPQANYCIZ-UHFFFAOYSA-N
MW341.13 g/mol
LogP0.98
Rot. Bonds4

About 2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid

2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid (PubChem CID 115296846) has the molecular formula C10H9BrN6O3 and a molecular weight of 341.13 g/mol. Its IUPAC name is 2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
PubChem CID115296846
Molecular FormulaC10H9BrN6O3
Molecular Weight341.13 g/mol
Exact Mass339.99
IUPAC Name2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1nn[nH]n1)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C10H9BrN6O3/c11-7-2-1-5(3-6(7)9(18)19)13-10(20)12-4-8-14-16-17-15-8/h1-3H,4H2,(H,18,19)(H2,12,13,20)(H,14,15,16,17)
InChIKeyDKWVSPPQANYCIZ-UHFFFAOYSA-N
XLogP0.98
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
CID 107796218
2-bromo-5-(2H-tetrazole-5-carbonylamino)benzoic acid
CID 113281032
2-[4-(2H-tetrazol-5-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 63771362
2-bromo-5-(propylcarbamoylamino)benzoic acid
CID 115295944
2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 115296876
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
2-bromo-5-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 115295936
2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 115296706
3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
CID 82811352
2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid
CID 102699767
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326521

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid (CID 115296846) is 2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1nn[nH]n1)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is DKWVSPPQANYCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN6O3/c11-7-2-1-5(3-6(7)9(18)19)13-10(20)12-4-8-14-16-17-15-8/h1-3H,4H2,(H,18,19)(H2,12,13,20)(H,14,15,16,17).
What are the key properties of 2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid?
2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 341.13 g/mol, XLogP of 0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 115296846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).