7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole

C16H14N2O — CID 54613102

IUPAC7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole
SMILESc1ccc(Cn2cc3c(c2)-c2oncc2CC3)cc1
InChIInChI=1S/C16H14N2O/c1-2-4-12(5-3-1)9-18-10-14-7-6-13-8-17-19-16(13)15(14)11-18/h1-5,8,10-11H,6-7,9H2
InChIKeyFCEPTYLBEZWNAC-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.29
Rot. Bonds2

About 7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole

7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole (PubChem CID 54613102) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole.

Molecular Properties

Compound Name7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole
PubChem CID54613102
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole
SMILESc1ccc(Cn2cc3c(c2)-c2oncc2CC3)cc1
InChIInChI=1S/C16H14N2O/c1-2-4-12(5-3-1)9-18-10-14-7-6-13-8-17-19-16(13)15(14)11-18/h1-5,8,10-11H,6-7,9H2
InChIKeyFCEPTYLBEZWNAC-UHFFFAOYSA-N
XLogP3.29
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole?
The IUPAC name of 7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole (CID 54613102) is 7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole.
What is the SMILES notation for 7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole?
The canonical SMILES for 7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole is c1ccc(Cn2cc3c(c2)-c2oncc2CC3)cc1.
What is the InChIKey of 7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole?
The InChIKey is FCEPTYLBEZWNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-2-4-12(5-3-1)9-18-10-14-7-6-13-8-17-19-16(13)15(14)11-18/h1-5,8,10-11H,6-7,9H2.
What are the key properties of 7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole?
7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole has a molecular weight of 250.30 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole is sourced from PubChem (CID 54613102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).