3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine

C13H13N3O — CID 126502324

IUPAC3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine
SMILESCc1ccc(C)n1-c1noc2c(N)cccc12
InChIInChI=1S/C13H13N3O/c1-8-6-7-9(2)16(8)13-10-4-3-5-11(14)12(10)17-15-13/h3-7H,14H2,1-2H3
InChIKeyLPUXVMBRNOFLFK-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.82
Rot. Bonds1

About 3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine

3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine (PubChem CID 126502324) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine
PubChem CID126502324
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine
SMILESCc1ccc(C)n1-c1noc2c(N)cccc12
InChIInChI=1S/C13H13N3O/c1-8-6-7-9(2)16(8)13-10-4-3-5-11(14)12(10)17-15-13/h3-7H,14H2,1-2H3
InChIKeyLPUXVMBRNOFLFK-UHFFFAOYSA-N
XLogP2.82
TPSA56.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine (CID 126502324) is 3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine is Cc1ccc(C)n1-c1noc2c(N)cccc12.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine?
The InChIKey is LPUXVMBRNOFLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-8-6-7-9(2)16(8)13-10-4-3-5-11(14)12(10)17-15-13/h3-7H,14H2,1-2H3.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine?
3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine has a molecular weight of 227.27 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazol-7-amine is sourced from PubChem (CID 126502324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).