but-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one

C17H19NO5 — CID 70212155

IUPACbut-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one
SMILESCN1CC2CC(=O)c3ccccc3C2C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H15NO.C4H4O4/c1-14-7-9-6-13(15)11-5-3-2-4-10(11)12(9)8-14;5-3(6)1-2-4(7)8/h2-5,9,12H,6-8H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRPANEUUBVAROKF-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.63
Rot. Bonds2

About but-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one

but-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one (PubChem CID 70212155) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is but-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one.

Molecular Properties

Compound Namebut-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one
PubChem CID70212155
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namebut-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one
SMILESCN1CC2CC(=O)c3ccccc3C2C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H15NO.C4H4O4/c1-14-7-9-6-13(15)11-5-3-2-4-10(11)12(9)8-14;5-3(6)1-2-4(7)8/h2-5,9,12H,6-8H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRPANEUUBVAROKF-UHFFFAOYSA-N
XLogP1.63
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11265495
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CID 86736416
(3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 10261870
(Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine
CID 70457908
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(Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one
CID 6433684
(Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine
CID 70547046
2-[2-(1-methylazetidin-3-yl)phenyl]acetic acid
CID 83832858
N-[(1S)-3-oxo-1,2-dihydroinden-1-yl]acetamide
CID 93234150
[(3R,4R)-4-(2-fluorophenyl)-1-methylpyrrolidin-3-yl]methanol
CID 99987229
but-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole
CID 66846508

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one?
The IUPAC name of but-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one (CID 70212155) is but-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one.
What is the SMILES notation for but-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one?
The canonical SMILES for but-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one is CN1CC2CC(=O)c3ccccc3C2C1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one?
The InChIKey is RPANEUUBVAROKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C4H4O4/c1-14-7-9-6-13(15)11-5-3-2-4-10(11)12(9)8-14;5-3(6)1-2-4(7)8/h2-5,9,12H,6-8H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one?
but-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one has a molecular weight of 317.34 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one is sourced from PubChem (CID 70212155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).