2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one

C16H12N2O3 — CID 175547651

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one
SMILES[H]/N=C1\c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N2O3/c17-15-11-3-1-2-4-12(11)16(19)18(15)8-10-5-6-13-14(7-10)21-9-20-13/h1-7,17H,8-9H2/b17-15+
InChIKeySMFICAIVJIYJHJ-BMRADRMJSA-N
MW280.28 g/mol
LogP2.40
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one

2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one (PubChem CID 175547651) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one
PubChem CID175547651
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one
SMILES[H]/N=C1\c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N2O3/c17-15-11-3-1-2-4-12(11)16(19)18(15)8-10-5-6-13-14(7-10)21-9-20-13/h1-7,17H,8-9H2/b17-15+
InChIKeySMFICAIVJIYJHJ-BMRADRMJSA-N
XLogP2.40
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218
(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 6212304
3-(1,3-benzodioxol-5-ylmethyl)-5-methylideneimidazolidine-2,4-dione
CID 89140746
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione
CID 18144813
2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 40789124
(4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 97289118
(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-morpholin-4-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 17435536
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
(4Z)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 94850927
2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione
CID 18151884
2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7042190
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one (CID 175547651) is 2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one is [H]/N=C1\c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one?
The InChIKey is SMFICAIVJIYJHJ-BMRADRMJSA-N. The full InChI is InChI=1S/C16H12N2O3/c17-15-11-3-1-2-4-12(11)16(19)18(15)8-10-5-6-13-14(7-10)21-9-20-13/h1-7,17H,8-9H2/b17-15+.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one?
2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one has a molecular weight of 280.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one is sourced from PubChem (CID 175547651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).