2-bromo-2-(2H-tetrazol-5-yl)acetic acid

C3H3BrN4O2 — CID 19377646

IUPAC2-bromo-2-(2H-tetrazol-5-yl)acetic acid
SMILESO=C(O)C(Br)c1nn[nH]n1
InChIInChI=1S/C3H3BrN4O2/c4-1(3(9)10)2-5-7-8-6-2/h1H,(H,9,10)(H,5,6,7,8)
InChIKeyCASRVDSFBNIBHD-UHFFFAOYSA-N
MW206.99 g/mol
LogP-0.28
Rot. Bonds2

About 2-bromo-2-(2H-tetrazol-5-yl)acetic acid

2-bromo-2-(2H-tetrazol-5-yl)acetic acid (PubChem CID 19377646) has the molecular formula C3H3BrN4O2 and a molecular weight of 206.99 g/mol. Its IUPAC name is 2-bromo-2-(2H-tetrazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-bromo-2-(2H-tetrazol-5-yl)acetic acid
PubChem CID19377646
Molecular FormulaC3H3BrN4O2
Molecular Weight206.99 g/mol
Exact Mass205.94
IUPAC Name2-bromo-2-(2H-tetrazol-5-yl)acetic acid
SMILESO=C(O)C(Br)c1nn[nH]n1
InChIInChI=1S/C3H3BrN4O2/c4-1(3(9)10)2-5-7-8-6-2/h1H,(H,9,10)(H,5,6,7,8)
InChIKeyCASRVDSFBNIBHD-UHFFFAOYSA-N
XLogP-0.28
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.99
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-2-(2H-tetrazol-5-yl)acetic acid
CID 54210664
2-[1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123691063
3-(2H-tetrazol-5-yl)pentanoic acid
CID 68921158
2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid
CID 118499889
3-phenyl-3-(2H-tetrazol-5-yl)propanoic acid
CID 82127283
[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamic acid
CID 19938437
3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid
CID 116537012
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid
CID 82129491
6-hydroxy-2-[2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
CID 123390760
(2S,3S)-4-piperidin-4-yl-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 118505972
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(2H-tetrazol-5-yl)acetic acid?
The IUPAC name of 2-bromo-2-(2H-tetrazol-5-yl)acetic acid (CID 19377646) is 2-bromo-2-(2H-tetrazol-5-yl)acetic acid.
What is the SMILES notation for 2-bromo-2-(2H-tetrazol-5-yl)acetic acid?
The canonical SMILES for 2-bromo-2-(2H-tetrazol-5-yl)acetic acid is O=C(O)C(Br)c1nn[nH]n1.
What is the InChIKey of 2-bromo-2-(2H-tetrazol-5-yl)acetic acid?
The InChIKey is CASRVDSFBNIBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BrN4O2/c4-1(3(9)10)2-5-7-8-6-2/h1H,(H,9,10)(H,5,6,7,8).
What are the key properties of 2-bromo-2-(2H-tetrazol-5-yl)acetic acid?
2-bromo-2-(2H-tetrazol-5-yl)acetic acid has a molecular weight of 206.99 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(2H-tetrazol-5-yl)acetic acid is sourced from PubChem (CID 19377646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).