3-(1H-pyrrol-2-yl)-1,2-benzoxazole

C11H8N2O — CID 173358440

IUPAC3-(1H-pyrrol-2-yl)-1,2-benzoxazole
SMILESc1c[nH]c(-c2noc3ccccc23)c1
InChIInChI=1S/C11H8N2O/c1-2-6-10-8(4-1)11(13-14-10)9-5-3-7-12-9/h1-7,12H
InChIKeyHUAGRARSPLWTHQ-UHFFFAOYSA-N
MW184.20 g/mol
LogP2.82
Rot. Bonds1

About 3-(1H-pyrrol-2-yl)-1,2-benzoxazole

3-(1H-pyrrol-2-yl)-1,2-benzoxazole (PubChem CID 173358440) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 3-(1H-pyrrol-2-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name3-(1H-pyrrol-2-yl)-1,2-benzoxazole
PubChem CID173358440
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name3-(1H-pyrrol-2-yl)-1,2-benzoxazole
SMILESc1c[nH]c(-c2noc3ccccc23)c1
InChIInChI=1S/C11H8N2O/c1-2-6-10-8(4-1)11(13-14-10)9-5-3-7-12-9/h1-7,12H
InChIKeyHUAGRARSPLWTHQ-UHFFFAOYSA-N
XLogP2.82
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
3-{3-[4-(1,2-Benzisoxazol-3-yl)piperidyl]propyl}-2-methylindole
CID 13078389
7-(4-Methyl-3-pyridinyl)-3-phenyl-1,2-benzoxazole
CID 71515497
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 71544317
N-(1H-indol-5-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 2814136
(S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl)(4-(3,5-dimethylisoxazol-4-yl)phenyl)methanone
CID 46880813
3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]-1H-pyrrole-2-carboxamide
CID 164610630
N-(5,6-difluoro-1H-indol-3-yl)-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 162444689
N-(5,6-difluoro-1H-indol-3-yl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 162444861
US10745401, Example 103
CID 146343466
US10745401, Example 82
CID 146344651
5-(1H-Indol-3-YL)isoxazole-3-carboxylic acid
CID 3335473

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-2-yl)-1,2-benzoxazole?
The IUPAC name of 3-(1H-pyrrol-2-yl)-1,2-benzoxazole (CID 173358440) is 3-(1H-pyrrol-2-yl)-1,2-benzoxazole.
What is the SMILES notation for 3-(1H-pyrrol-2-yl)-1,2-benzoxazole?
The canonical SMILES for 3-(1H-pyrrol-2-yl)-1,2-benzoxazole is c1c[nH]c(-c2noc3ccccc23)c1.
What is the InChIKey of 3-(1H-pyrrol-2-yl)-1,2-benzoxazole?
The InChIKey is HUAGRARSPLWTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c1-2-6-10-8(4-1)11(13-14-10)9-5-3-7-12-9/h1-7,12H.
What are the key properties of 3-(1H-pyrrol-2-yl)-1,2-benzoxazole?
3-(1H-pyrrol-2-yl)-1,2-benzoxazole has a molecular weight of 184.20 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrol-2-yl)-1,2-benzoxazole is sourced from PubChem (CID 173358440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).