4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid

C15H20N2O4 — CID 70528973

IUPAC4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid
SMILESC1=CN=C2CC3CNCC3CC2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H16N2.C4H4O4/c1-2-8-4-9-6-12-7-10(9)5-11(8)13-3-1;5-3(6)1-2-4(7)8/h1,3,8-10,12H,2,4-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyICFLHCAFMICPOC-BTJKTKAUSA-N
MW292.33 g/mol
LogP1.30
Rot. Bonds2

About 4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid

4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid (PubChem CID 70528973) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid
PubChem CID70528973
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid
SMILESC1=CN=C2CC3CNCC3CC2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C11H16N2.C4H4O4/c1-2-8-4-9-6-12-7-10(9)5-11(8)13-3-1;5-3(6)1-2-4(7)8/h1,3,8-10,12H,2,4-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyICFLHCAFMICPOC-BTJKTKAUSA-N
XLogP1.30
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid?
The IUPAC name of 4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid (CID 70528973) is 4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid.
What is the SMILES notation for 4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid?
The canonical SMILES for 4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid is C1=CN=C2CC3CNCC3CC2C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid?
The InChIKey is ICFLHCAFMICPOC-BTJKTKAUSA-N. The full InChI is InChI=1S/C11H16N2.C4H4O4/c1-2-8-4-9-6-12-7-10(9)5-11(8)13-3-1;5-3(6)1-2-4(7)8/h1,3,8-10,12H,2,4-7H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid?
4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid has a molecular weight of 292.33 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,5a,6,7,8,8a,9-octahydro-4H-pyrrolo[3,4-g]quinoline;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70528973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).