(Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid

C11H9NO3 — CID 174884138

IUPAC(Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C\C1NC(=O)c2ccccc21
InChIInChI=1S/C11H9NO3/c13-10(14)6-5-9-7-3-1-2-4-8(7)11(15)12-9/h1-6,9H,(H,12,15)(H,13,14)/b6-5-
InChIKeyRWOBKHGOZCMMNW-WAYWQWQTSA-N
MW203.20 g/mol
LogP1.11
Rot. Bonds2

About (Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid

(Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid (PubChem CID 174884138) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is (Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid
PubChem CID174884138
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name(Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C\C1NC(=O)c2ccccc21
InChIInChI=1S/C11H9NO3/c13-10(14)6-5-9-7-3-1-2-4-8(7)11(15)12-9/h1-6,9H,(H,12,15)(H,13,14)/b6-5-
InChIKeyRWOBKHGOZCMMNW-WAYWQWQTSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid (CID 174884138) is (Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid is O=C(O)/C=C\C1NC(=O)c2ccccc21.
What is the InChIKey of (Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid?
The InChIKey is RWOBKHGOZCMMNW-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H9NO3/c13-10(14)6-5-9-7-3-1-2-4-8(7)11(15)12-9/h1-6,9H,(H,12,15)(H,13,14)/b6-5-.
What are the key properties of (Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid?
(Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid has a molecular weight of 203.20 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid is sourced from PubChem (CID 174884138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).