3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione

C11H8N4O3 — CID 59068097

IUPAC3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(Nc2cccc3n[nH]nc23)c(=O)c1=O
InChIInChI=1S/C11H8N4O3/c1-18-11-8(9(16)10(11)17)12-5-3-2-4-6-7(5)14-15-13-6/h2-4,12H,1H3,(H,13,14,15)
InChIKeyZBCZMBZIKYJXIK-UHFFFAOYSA-N
MW244.21 g/mol
LogP0.31
Rot. Bonds3

About 3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione

3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 59068097) has the molecular formula C11H8N4O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is 3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID59068097
Molecular FormulaC11H8N4O3
Molecular Weight244.21 g/mol
Exact Mass244.06
IUPAC Name3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(Nc2cccc3n[nH]nc23)c(=O)c1=O
InChIInChI=1S/C11H8N4O3/c1-18-11-8(9(16)10(11)17)12-5-3-2-4-6-7(5)14-15-13-6/h2-4,12H,1H3,(H,13,14,15)
InChIKeyZBCZMBZIKYJXIK-UHFFFAOYSA-N
XLogP0.31
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione (CID 59068097) is 3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione is COc1c(Nc2cccc3n[nH]nc23)c(=O)c1=O.
What is the InChIKey of 3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is ZBCZMBZIKYJXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3/c1-18-11-8(9(16)10(11)17)12-5-3-2-4-6-7(5)14-15-13-6/h2-4,12H,1H3,(H,13,14,15).
What are the key properties of 3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione?
3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 244.21 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazol-4-ylamino)-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59068097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).