2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione

C17H14N2O3 — CID 13275798

IUPAC2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione
SMILESCOc1cccc(C2CN2N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H14N2O3/c1-22-12-6-4-5-11(9-12)15-10-18(15)19-16(20)13-7-2-3-8-14(13)17(19)21/h2-9,15H,10H2,1H3
InChIKeyOUGOKSNXNCUWCE-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.26
Rot. Bonds3

About 2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione

2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione (PubChem CID 13275798) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione
PubChem CID13275798
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione
SMILESCOc1cccc(C2CN2N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H14N2O3/c1-22-12-6-4-5-11(9-12)15-10-18(15)19-16(20)13-7-2-3-8-14(13)17(19)21/h2-9,15H,10H2,1H3
InChIKeyOUGOKSNXNCUWCE-UHFFFAOYSA-N
XLogP2.26
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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(2R,4R,6R,8S)-2,4,6,8-tetrakis(3-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 98153067
(2S,2'S)-2'-(3-methoxyphenyl)spiro[3H-indene-2,1'-cyclopropane]-1-one
CID 15473548
4-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]azetidin-2-one
CID 10924467
(9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 11592706
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CID 25351324
2-(3-methoxyphenyl)-1,3-dioxolane
CID 11062994
(2R)-2-(3-methoxyphenyl)cyclobutan-1-one
CID 129415891
3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457461
2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione (CID 13275798) is 2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione is COc1cccc(C2CN2N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione?
The InChIKey is OUGOKSNXNCUWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-22-12-6-4-5-11(9-12)15-10-18(15)19-16(20)13-7-2-3-8-14(13)17(19)21/h2-9,15H,10H2,1H3.
What are the key properties of 2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione?
2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione has a molecular weight of 294.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 13275798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).