(7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate

C12H13NO4 — CID 21431917

IUPAC(7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate
SMILESC=C1C=CCC2C(=O)N(COC(C)=O)C(=O)C12
InChIInChI=1S/C12H13NO4/c1-7-4-3-5-9-10(7)12(16)13(11(9)15)6-17-8(2)14/h3-4,9-10H,1,5-6H2,2H3
InChIKeyNMVASIKBEMFQRM-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.62
Rot. Bonds2

About (7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate

(7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate (PubChem CID 21431917) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate.

Molecular Properties

Compound Name(7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate
PubChem CID21431917
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate
SMILESC=C1C=CCC2C(=O)N(COC(C)=O)C(=O)C12
InChIInChI=1S/C12H13NO4/c1-7-4-3-5-9-10(7)12(16)13(11(9)15)6-17-8(2)14/h3-4,9-10H,1,5-6H2,2H3
InChIKeyNMVASIKBEMFQRM-UHFFFAOYSA-N
XLogP0.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate?
The IUPAC name of (7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate (CID 21431917) is (7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate.
What is the SMILES notation for (7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate?
The canonical SMILES for (7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate is C=C1C=CCC2C(=O)N(COC(C)=O)C(=O)C12.
What is the InChIKey of (7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate?
The InChIKey is NMVASIKBEMFQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7-4-3-5-9-10(7)12(16)13(11(9)15)6-17-8(2)14/h3-4,9-10H,1,5-6H2,2H3.
What are the key properties of (7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate?
(7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate has a molecular weight of 235.24 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate is sourced from PubChem (CID 21431917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).