2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid

C10H15N3O2 — CID 83884389

IUPAC2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid
SMILESCC1(C)Cc2n[nH]nc2C(CC(=O)O)C1
InChIInChI=1S/C10H15N3O2/c1-10(2)4-6(3-8(14)15)9-7(5-10)11-13-12-9/h6H,3-5H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyKOMDCLHGGRQXIH-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.34
Rot. Bonds2

About 2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid

2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid (PubChem CID 83884389) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid
PubChem CID83884389
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid
SMILESCC1(C)Cc2n[nH]nc2C(CC(=O)O)C1
InChIInChI=1S/C10H15N3O2/c1-10(2)4-6(3-8(14)15)9-7(5-10)11-13-12-9/h6H,3-5H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyKOMDCLHGGRQXIH-UHFFFAOYSA-N
XLogP1.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid?
The IUPAC name of 2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid (CID 83884389) is 2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid.
What is the SMILES notation for 2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid?
The canonical SMILES for 2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid is CC1(C)Cc2n[nH]nc2C(CC(=O)O)C1.
What is the InChIKey of 2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid?
The InChIKey is KOMDCLHGGRQXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-10(2)4-6(3-8(14)15)9-7(5-10)11-13-12-9/h6H,3-5H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid?
2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid has a molecular weight of 209.25 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-2,4,5,7-tetrahydrobenzotriazol-4-yl)acetic acid is sourced from PubChem (CID 83884389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).