5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid

C9H7ClN4O3 — CID 154268180

IUPAC5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1OCc1nn[nH]n1
InChIInChI=1S/C9H7ClN4O3/c10-5-1-2-7(6(3-5)9(15)16)17-4-8-11-13-14-12-8/h1-3H,4H2,(H,15,16)(H,11,12,13,14)
InChIKeyUPUQGDYOSLKOTC-UHFFFAOYSA-N
MW254.63 g/mol
LogP1.13
Rot. Bonds4

About 5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid

5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid (PubChem CID 154268180) has the molecular formula C9H7ClN4O3 and a molecular weight of 254.63 g/mol. Its IUPAC name is 5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid
PubChem CID154268180
Molecular FormulaC9H7ClN4O3
Molecular Weight254.63 g/mol
Exact Mass254.02
IUPAC Name5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1OCc1nn[nH]n1
InChIInChI=1S/C9H7ClN4O3/c10-5-1-2-7(6(3-5)9(15)16)17-4-8-11-13-14-12-8/h1-3H,4H2,(H,15,16)(H,11,12,13,14)
InChIKeyUPUQGDYOSLKOTC-UHFFFAOYSA-N
XLogP1.13
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
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CID 82105679
2-[(5-bromofuran-2-yl)methoxy]-5-chlorobenzoic acid
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5-chloro-2-propoxybenzoic acid;tungsten
CID 58176462
5-chloro-2-[2-(2,5-dichlorophenoxy)ethoxy]benzoic acid
CID 20988301
5-chloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzoic acid
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5-[[4-chloro-2-(4-methylsulfonylphenyl)sulfanylphenoxy]methyl]-2H-tetrazole
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CID 104646799

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid?
The IUPAC name of 5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid (CID 154268180) is 5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid?
The canonical SMILES for 5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid is O=C(O)c1cc(Cl)ccc1OCc1nn[nH]n1.
What is the InChIKey of 5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid?
The InChIKey is UPUQGDYOSLKOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O3/c10-5-1-2-7(6(3-5)9(15)16)17-4-8-11-13-14-12-8/h1-3H,4H2,(H,15,16)(H,11,12,13,14).
What are the key properties of 5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid?
5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid has a molecular weight of 254.63 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid is sourced from PubChem (CID 154268180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).