4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid

C12H13ClN4O2 — CID 62075853

IUPAC4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid
SMILESCC(C)(C)c1nnnn1-c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H13ClN4O2/c1-12(2,3)11-14-15-16-17(11)7-4-5-8(10(18)19)9(13)6-7/h4-6H,1-3H3,(H,18,19)
InChIKeyHOQNYGWSUQNCCN-UHFFFAOYSA-N
MW280.72 g/mol
LogP2.31
Rot. Bonds2

About 4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid

4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid (PubChem CID 62075853) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid
PubChem CID62075853
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid
SMILESCC(C)(C)c1nnnn1-c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H13ClN4O2/c1-12(2,3)11-14-15-16-17(11)7-4-5-8(10(18)19)9(13)6-7/h4-6H,1-3H3,(H,18,19)
InChIKeyHOQNYGWSUQNCCN-UHFFFAOYSA-N
XLogP2.31
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid?
The IUPAC name of 4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid (CID 62075853) is 4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid.
What is the SMILES notation for 4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid?
The canonical SMILES for 4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid is CC(C)(C)c1nnnn1-c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid?
The InChIKey is HOQNYGWSUQNCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-12(2,3)11-14-15-16-17(11)7-4-5-8(10(18)19)9(13)6-7/h4-6H,1-3H3,(H,18,19).
What are the key properties of 4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid?
4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid has a molecular weight of 280.72 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid is sourced from PubChem (CID 62075853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).