2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione

C16H11N3O3 — CID 82346442

IUPAC2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione
SMILESNc1cccc2oc(CN3C(=O)c4ccccc4C3=O)nc12
InChIInChI=1S/C16H11N3O3/c17-11-6-3-7-12-14(11)18-13(22-12)8-19-15(20)9-4-1-2-5-10(9)16(19)21/h1-7H,8,17H2
InChIKeyNCSOGEWXYNQHKH-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.21
Rot. Bonds2

About 2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione

2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione (PubChem CID 82346442) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione
PubChem CID82346442
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione
SMILESNc1cccc2oc(CN3C(=O)c4ccccc4C3=O)nc12
InChIInChI=1S/C16H11N3O3/c17-11-6-3-7-12-14(11)18-13(22-12)8-19-15(20)9-4-1-2-5-10(9)16(19)21/h1-7H,8,17H2
InChIKeyNCSOGEWXYNQHKH-UHFFFAOYSA-N
XLogP2.21
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-amino-1,3-benzoxazol-2-yl)methyl]azepane-2,7-dione
CID 79996159
3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione
CID 79995211
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione
CID 79996082
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-3-methylimidazolidin-2-one
CID 79995960
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,5-dione
CID 79997752
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione
CID 79999044
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104510941
5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 115911994
2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-4-amine
CID 79022482
2-[[ethyl(methyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79994766
2-[(3,3-dimethylmorpholin-4-yl)methyl]-1,3-benzoxazol-4-amine
CID 79995381
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-benzoxazol-4-amine
CID 79999246

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione (CID 82346442) is 2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione is Nc1cccc2oc(CN3C(=O)c4ccccc4C3=O)nc12.
What is the InChIKey of 2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is NCSOGEWXYNQHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c17-11-6-3-7-12-14(11)18-13(22-12)8-19-15(20)9-4-1-2-5-10(9)16(19)21/h1-7H,8,17H2.
What are the key properties of 2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione?
2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 293.28 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 82346442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).