Butyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate

C15H19NO4 — CID 68132205

IUPACbutyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate
SMILESCCCCOC(=O)N1C(=O)C2CC=CC(=C)C2(C1=O)C
InChIInChI=1S/C15H19NO4/c1-4-5-9-20-14(19)16-12(17)11-8-6-7-10(2)15(11,3)13(16)18/h6-7,11H,2,4-5,8-9H2,1,3H3
InChIKeyVHAOXFRPWSFDBL-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.30
Rot. Bonds4

About Butyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate

Butyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate (PubChem CID 68132205) has the molecular formula C15H19NO4 and a molecular weight of 277.31 g/mol. Its IUPAC name is butyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound NameButyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate
PubChem CID68132205
Molecular FormulaC15H19NO4
Molecular Weight277.31 g/mol
Exact Mass277.13
IUPAC Namebutyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate
SMILESCCCCOC(=O)N1C(=O)C2CC=CC(=C)C2(C1=O)C
InChIInChI=1S/C15H19NO4/c1-4-5-9-20-14(19)16-12(17)11-8-6-7-10(2)15(11,3)13(16)18/h6-7,11H,2,4-5,8-9H2,1,3H3
InChIKeyVHAOXFRPWSFDBL-UHFFFAOYSA-N
XLogP2.30
TPSA63.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity508

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Butyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate?
The IUPAC name of Butyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate (CID 68132205) is butyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate.
What is the SMILES notation for Butyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate?
The canonical SMILES for Butyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate is CCCCOC(=O)N1C(=O)C2CC=CC(=C)C2(C1=O)C.
What is the InChIKey of Butyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate?
The InChIKey is VHAOXFRPWSFDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-5-9-20-14(19)16-12(17)11-8-6-7-10(2)15(11,3)13(16)18/h6-7,11H,2,4-5,8-9H2,1,3H3.
What are the key properties of Butyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate?
Butyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate has a molecular weight of 277.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Butyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 68132205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).