2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione

C18H14N2O2 — CID 130674400

IUPAC2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3ccccc3C2=O)ccc1C#CCN
InChIInChI=1S/C18H14N2O2/c1-12-11-14(9-8-13(12)5-4-10-19)20-17(21)15-6-2-3-7-16(15)18(20)22/h2-3,6-9,11H,10,19H2,1H3
InChIKeyMPCSESRDRJHBJN-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.11
Rot. Bonds1

About 2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione

2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione (PubChem CID 130674400) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione
PubChem CID130674400
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3ccccc3C2=O)ccc1C#CCN
InChIInChI=1S/C18H14N2O2/c1-12-11-14(9-8-13(12)5-4-10-19)20-17(21)15-6-2-3-7-16(15)18(20)22/h2-3,6-9,11H,10,19H2,1H3
InChIKeyMPCSESRDRJHBJN-UHFFFAOYSA-N
XLogP2.11
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione (CID 130674400) is 2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione is Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1C#CCN.
What is the InChIKey of 2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione?
The InChIKey is MPCSESRDRJHBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-12-11-14(9-8-13(12)5-4-10-19)20-17(21)15-6-2-3-7-16(15)18(20)22/h2-3,6-9,11H,10,19H2,1H3.
What are the key properties of 2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione?
2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione has a molecular weight of 290.32 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 130674400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).