(Z)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine

C21H23NO4 — CID 6444935

IUPAC(Z)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine
SMILESCN1Cc2ccccc2CCc2ccccc2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H19N.C4H4O4/c1-18-12-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)13-18;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZLGBHSJHFPPDBE-BTJKTKAUSA-N
MW353.42 g/mol
LogP3.13
Rot. Bonds2

About (Z)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine

(Z)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine (PubChem CID 6444935) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine
PubChem CID6444935
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(Z)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine
SMILESCN1Cc2ccccc2CCc2ccccc2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H19N.C4H4O4/c1-18-12-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)13-18;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZLGBHSJHFPPDBE-BTJKTKAUSA-N
XLogP3.13
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine?
The IUPAC name of (Z)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine (CID 6444935) is (Z)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine.
What is the SMILES notation for (Z)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine?
The canonical SMILES for (Z)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine is CN1Cc2ccccc2CCc2ccccc2C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine?
The InChIKey is ZLGBHSJHFPPDBE-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H19N.C4H4O4/c1-18-12-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)13-18;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine?
(Z)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine has a molecular weight of 353.42 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-methyl-5,7,12,13-tetrahydrobenzo[d][2]benzazonine is sourced from PubChem (CID 6444935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).