3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine

C8H4ClN3O2 — CID 87855369

IUPAC3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine
SMILESClc1nnc2cc3c(cc2n1)OCO3
InChIInChI=1S/C8H4ClN3O2/c9-8-10-4-1-6-7(14-3-13-6)2-5(4)11-12-8/h1-2H,3H2
InChIKeyRVPWZBQUPHBELM-UHFFFAOYSA-N
MW209.59 g/mol
LogP1.41
Rot. Bonds

About 3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine

3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine (PubChem CID 87855369) has the molecular formula C8H4ClN3O2 and a molecular weight of 209.59 g/mol. Its IUPAC name is 3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine.

Molecular Properties

Compound Name3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine
PubChem CID87855369
Molecular FormulaC8H4ClN3O2
Molecular Weight209.59 g/mol
Exact Mass209.00
IUPAC Name3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine
SMILESClc1nnc2cc3c(cc2n1)OCO3
InChIInChI=1S/C8H4ClN3O2/c9-8-10-4-1-6-7(14-3-13-6)2-5(4)11-12-8/h1-2H,3H2
InChIKeyRVPWZBQUPHBELM-UHFFFAOYSA-N
XLogP1.41
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.59
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine?
The IUPAC name of 3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine (CID 87855369) is 3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine.
What is the SMILES notation for 3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine?
The canonical SMILES for 3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine is Clc1nnc2cc3c(cc2n1)OCO3.
What is the InChIKey of 3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine?
The InChIKey is RVPWZBQUPHBELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O2/c9-8-10-4-1-6-7(14-3-13-6)2-5(4)11-12-8/h1-2H,3H2.
What are the key properties of 3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine?
3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine has a molecular weight of 209.59 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-[1,3]dioxolo[4,5-g][1,2,4]benzotriazine is sourced from PubChem (CID 87855369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).