4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid

C12H14N4O3 — CID 139364228

IUPAC4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid
SMILESCC(COc1ccc(C(=O)O)cc1)Cn1cnnn1
InChIInChI=1S/C12H14N4O3/c1-9(6-16-8-13-14-15-16)7-19-11-4-2-10(3-5-11)12(17)18/h2-5,8-9H,6-7H2,1H3,(H,17,18)
InChIKeyRGKHUONZROKMAI-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.09
Rot. Bonds6

About 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid

4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid (PubChem CID 139364228) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid
PubChem CID139364228
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid
SMILESCC(COc1ccc(C(=O)O)cc1)Cn1cnnn1
InChIInChI=1S/C12H14N4O3/c1-9(6-16-8-13-14-15-16)7-19-11-4-2-10(3-5-11)12(17)18/h2-5,8-9H,6-7H2,1H3,(H,17,18)
InChIKeyRGKHUONZROKMAI-UHFFFAOYSA-N
XLogP1.09
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate
CID 139364268
4-[(2R)-3-(5-ethyltetrazol-2-yl)-2-hydroxypropoxy]benzoic acid
CID 156622018
4-[2-hydroxy-3-(5-methyltetrazol-2-yl)propoxy]benzoic acid
CID 139351628
4-(2-butoxypropoxy)benzoic acid
CID 150329257
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone
CID 82037445
1,1-difluoro-1-[5-(2-methylpropoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
CID 71143927
1-[4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 82037453
4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid
CID 54309665
4-[(6S)-6-methylnonoxy]benzoic acid
CID 18634887
4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
CID 18634879
4-[3-(4-bromoanilino)-2-methylpropoxy]benzoic acid
CID 14882907

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid?
The IUPAC name of 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid (CID 139364228) is 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid.
What is the SMILES notation for 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid?
The canonical SMILES for 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid is CC(COc1ccc(C(=O)O)cc1)Cn1cnnn1.
What is the InChIKey of 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid?
The InChIKey is RGKHUONZROKMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-9(6-16-8-13-14-15-16)7-19-11-4-2-10(3-5-11)12(17)18/h2-5,8-9H,6-7H2,1H3,(H,17,18).
What are the key properties of 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid?
4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid is sourced from PubChem (CID 139364228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).