(4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid

C17H22N2O4 — CID 131864668

IUPAC(4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid
SMILESCN1CCC[C@H]2c3cccnc3CC[C@H]21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H18N2.C4H4O4/c1-15-9-3-5-11-10-4-2-8-14-12(10)6-7-13(11)15;5-3(6)1-2-4(7)8/h2,4,8,11,13H,3,5-7,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+;/m0./s1
InChIKeyFMHKCXOPEMZNQF-JHKVMBBCSA-N
MW318.37 g/mol
LogP1.92
Rot. Bonds2

About (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid

(4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid (PubChem CID 131864668) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name(4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid
PubChem CID131864668
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid
SMILESCN1CCC[C@H]2c3cccnc3CC[C@H]21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H18N2.C4H4O4/c1-15-9-3-5-11-10-4-2-8-14-12(10)6-7-13(11)15;5-3(6)1-2-4(7)8/h2,4,8,11,13H,3,5-7,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+;/m0./s1
InChIKeyFMHKCXOPEMZNQF-JHKVMBBCSA-N
XLogP1.92
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.92
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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Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid?
The IUPAC name of (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid (CID 131864668) is (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid.
What is the SMILES notation for (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid?
The canonical SMILES for (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid is CN1CCC[C@H]2c3cccnc3CC[C@H]21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid?
The InChIKey is FMHKCXOPEMZNQF-JHKVMBBCSA-N. The full InChI is InChI=1S/C13H18N2.C4H4O4/c1-15-9-3-5-11-10-4-2-8-14-12(10)6-7-13(11)15;5-3(6)1-2-4(7)8/h2,4,8,11,13H,3,5-7,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+;/m0./s1.
What are the key properties of (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid?
(4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid has a molecular weight of 318.37 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid is sourced from PubChem (CID 131864668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).