(3E)-3-ethylideneisoindol-1-one

C10H9NO — CID 21496701

IUPAC(3E)-3-ethylideneisoindol-1-one
SMILESC/C=C1/NC(=O)c2ccccc21
InChIInChI=1S/C10H9NO/c1-2-9-7-5-3-4-6-8(7)10(12)11-9/h2-6H,1H3,(H,11,12)/b9-2+
InChIKeyBEVDTTXCGNDCAW-XNWCZRBMSA-N
MW159.19 g/mol
LogP1.79
Rot. Bonds

About (3E)-3-ethylideneisoindol-1-one

(3E)-3-ethylideneisoindol-1-one (PubChem CID 21496701) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is (3E)-3-ethylideneisoindol-1-one.

Molecular Properties

Compound Name(3E)-3-ethylideneisoindol-1-one
PubChem CID21496701
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name(3E)-3-ethylideneisoindol-1-one
SMILESC/C=C1/NC(=O)c2ccccc21
InChIInChI=1S/C10H9NO/c1-2-9-7-5-3-4-6-8(7)10(12)11-9/h2-6H,1H3,(H,11,12)/b9-2+
InChIKeyBEVDTTXCGNDCAW-XNWCZRBMSA-N
XLogP1.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethylideneisoindol-1-one?
The IUPAC name of (3E)-3-ethylideneisoindol-1-one (CID 21496701) is (3E)-3-ethylideneisoindol-1-one.
What is the SMILES notation for (3E)-3-ethylideneisoindol-1-one?
The canonical SMILES for (3E)-3-ethylideneisoindol-1-one is C/C=C1/NC(=O)c2ccccc21.
What is the InChIKey of (3E)-3-ethylideneisoindol-1-one?
The InChIKey is BEVDTTXCGNDCAW-XNWCZRBMSA-N. The full InChI is InChI=1S/C10H9NO/c1-2-9-7-5-3-4-6-8(7)10(12)11-9/h2-6H,1H3,(H,11,12)/b9-2+.
What are the key properties of (3E)-3-ethylideneisoindol-1-one?
(3E)-3-ethylideneisoindol-1-one has a molecular weight of 159.19 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylideneisoindol-1-one is sourced from PubChem (CID 21496701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).