1H-pyrrolo[1,2-b][1,2,5]benzotriazepine

C11H9N3 — CID 69249967

IUPAC1H-pyrrolo[1,2-b][1,2,5]benzotriazepine
SMILESC1=CC2=CN=c3ccccc3=NN2C1
InChIInChI=1S/C11H9N3/c1-2-6-11-10(5-1)12-8-9-4-3-7-14(9)13-11/h1-6,8H,7H2
InChIKeyRRGDFEUFOROQFW-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.57
Rot. Bonds

About 1H-pyrrolo[1,2-b][1,2,5]benzotriazepine

1H-pyrrolo[1,2-b][1,2,5]benzotriazepine (PubChem CID 69249967) has the molecular formula C11H9N3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1H-pyrrolo[1,2-b][1,2,5]benzotriazepine.

Molecular Properties

Compound Name1H-pyrrolo[1,2-b][1,2,5]benzotriazepine
PubChem CID69249967
Molecular FormulaC11H9N3
Molecular Weight183.21 g/mol
Exact Mass183.08
IUPAC Name1H-pyrrolo[1,2-b][1,2,5]benzotriazepine
SMILESC1=CC2=CN=c3ccccc3=NN2C1
InChIInChI=1S/C11H9N3/c1-2-6-11-10(5-1)12-8-9-4-3-7-14(9)13-11/h1-6,8H,7H2
InChIKeyRRGDFEUFOROQFW-UHFFFAOYSA-N
XLogP0.57
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[1,2-b][1,2,5]benzotriazepine?
The IUPAC name of 1H-pyrrolo[1,2-b][1,2,5]benzotriazepine (CID 69249967) is 1H-pyrrolo[1,2-b][1,2,5]benzotriazepine.
What is the SMILES notation for 1H-pyrrolo[1,2-b][1,2,5]benzotriazepine?
The canonical SMILES for 1H-pyrrolo[1,2-b][1,2,5]benzotriazepine is C1=CC2=CN=c3ccccc3=NN2C1.
What is the InChIKey of 1H-pyrrolo[1,2-b][1,2,5]benzotriazepine?
The InChIKey is RRGDFEUFOROQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3/c1-2-6-11-10(5-1)12-8-9-4-3-7-14(9)13-11/h1-6,8H,7H2.
What are the key properties of 1H-pyrrolo[1,2-b][1,2,5]benzotriazepine?
1H-pyrrolo[1,2-b][1,2,5]benzotriazepine has a molecular weight of 183.21 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[1,2-b][1,2,5]benzotriazepine is sourced from PubChem (CID 69249967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).