2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione

C16H13NO3 — CID 102314031

IUPAC2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione
SMILESCc1ccc(/C=C/CN2C(=O)c3ccccc3C2=O)o1
InChIInChI=1S/C16H13NO3/c1-11-8-9-12(20-11)5-4-10-17-15(18)13-6-2-3-7-14(13)16(17)19/h2-9H,10H2,1H3/b5-4+
InChIKeyPVGKHMSEMQDJGC-SNAWJCMRSA-N
MW267.28 g/mol
LogP2.90
Rot. Bonds3

About 2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione

2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione (PubChem CID 102314031) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione
PubChem CID102314031
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione
SMILESCc1ccc(/C=C/CN2C(=O)c3ccccc3C2=O)o1
InChIInChI=1S/C16H13NO3/c1-11-8-9-12(20-11)5-4-10-17-15(18)13-6-2-3-7-14(13)16(17)19/h2-9H,10H2,1H3/b5-4+
InChIKeyPVGKHMSEMQDJGC-SNAWJCMRSA-N
XLogP2.90
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[(E)-pent-2-enyl]isoindole-1,3-dione
CID 142125300
2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione
CID 123904832
2-[(E)-3-thiophen-2-ylprop-2-enyl]isoindole-1,3-dione
CID 15579968
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione
CID 23047146
2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione
CID 71285690
2-[(2E,4E)-5-(furan-2-yl)penta-2,4-dienyl]isoindole-1,3-dione
CID 14395653
3-(5-methylfuran-2-yl)prop-2-ene-1-thiol
CID 169456559
2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]isoindole-1,3-dione
CID 150593659
2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione
CID 143478866
2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione
CID 15736812
(3Z)-1-methyl-3-[(5-methylfuran-2-yl)methylidene]indol-2-one
CID 964149
2-[(2Z,4E)-4-(1,3-dioxoisoindol-2-yl)hexa-2,4-dienyl]isoindole-1,3-dione;ethene
CID 143563260

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione (CID 102314031) is 2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione is Cc1ccc(/C=C/CN2C(=O)c3ccccc3C2=O)o1.
What is the InChIKey of 2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione?
The InChIKey is PVGKHMSEMQDJGC-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H13NO3/c1-11-8-9-12(20-11)5-4-10-17-15(18)13-6-2-3-7-14(13)16(17)19/h2-9H,10H2,1H3/b5-4+.
What are the key properties of 2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione?
2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione has a molecular weight of 267.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 102314031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).