7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole

C9H7N3O — CID 658543

IUPAC7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole
SMILESCc1cc2c(ccc3[nH]onc32)n1
InChIInChI=1S/C9H7N3O/c1-5-4-6-7(10-5)2-3-8-9(6)12-13-11-8/h2-4,11H,1H3
InChIKeyBJUUKJHPZDDGEF-UHFFFAOYSA-N
MW173.17 g/mol
LogP2.01
Rot. Bonds

About 7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole

7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole (PubChem CID 658543) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole.

Molecular Properties

Compound Name7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole
PubChem CID658543
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole
SMILESCc1cc2c(ccc3[nH]onc32)n1
InChIInChI=1S/C9H7N3O/c1-5-4-6-7(10-5)2-3-8-9(6)12-13-11-8/h2-4,11H,1H3
InChIKeyBJUUKJHPZDDGEF-UHFFFAOYSA-N
XLogP2.01
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole?
The IUPAC name of 7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole (CID 658543) is 7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole.
What is the SMILES notation for 7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole?
The canonical SMILES for 7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole is Cc1cc2c(ccc3[nH]onc32)n1.
What is the InChIKey of 7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole?
The InChIKey is BJUUKJHPZDDGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c1-5-4-6-7(10-5)2-3-8-9(6)12-13-11-8/h2-4,11H,1H3.
What are the key properties of 7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole?
7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole has a molecular weight of 173.17 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3H-pyrrolo[3,2-e][2,1,3]benzoxadiazole is sourced from PubChem (CID 658543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).