bis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

C19H23NO8 — CID 163858481

IUPACbis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
SMILESO=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.c1cnc2c(c1)CCCCCC2
InChIInChI=1S/C11H15N.2C4H4O4/c1-2-4-8-11-10(6-3-1)7-5-9-12-11;2*5-3(6)1-2-4(7)8/h5,7,9H,1-4,6,8H2;2*1-2H,(H,5,6)(H,7,8)
InChIKeyPALNNCNGZBHAOA-UHFFFAOYSA-N
MW393.39 g/mol
LogP2.16
Rot. Bonds4

About bis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

bis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine (PubChem CID 163858481) has the molecular formula C19H23NO8 and a molecular weight of 393.39 g/mol. Its IUPAC name is bis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine.

Molecular Properties

Compound Namebis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
PubChem CID163858481
Molecular FormulaC19H23NO8
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Namebis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
SMILESO=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.c1cnc2c(c1)CCCCCC2
InChIInChI=1S/C11H15N.2C4H4O4/c1-2-4-8-11-10(6-3-1)7-5-9-12-11;2*5-3(6)1-2-4(7)8/h5,7,9H,1-4,6,8H2;2*1-2H,(H,5,6)(H,7,8)
InChIKeyPALNNCNGZBHAOA-UHFFFAOYSA-N
XLogP2.16
TPSA162.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene
CID 175984451
azane;phosphane;6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 175101128
2,19-diazatetracyclo[10.10.0.03,10.015,20]docosa-1(12),2,10,15(20),16,18-hexaene
CID 118642189
bis(azepin-2-one);bis((E)-but-2-enedioic acid)
CID 67657708
carbonic acid;1,2,3,4-tetrahydronaphthalene
CID 175229813
(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
CID 139063802
5-methyl-1H-imidazole;5,6,7,8-tetrahydroquinoline
CID 143523722
(E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 6447325
5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid
CID 154512709
2-azabicyclo[4.1.0]hepta-1(6),2,4-triene;formic acid
CID 174744482
(4aR,10bS)-4-methyl-2,3,4a,5,6,10b-hexahydro-1H-4,7-phenanthroline;(Z)-but-2-enedioic acid
CID 131864668
6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepine
CID 67451485

Frequently Asked Questions

What is the IUPAC name of bis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The IUPAC name of bis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine (CID 163858481) is bis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine.
What is the SMILES notation for bis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The canonical SMILES for bis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine is O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.c1cnc2c(c1)CCCCCC2.
What is the InChIKey of bis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The InChIKey is PALNNCNGZBHAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N.2C4H4O4/c1-2-4-8-11-10(6-3-1)7-5-9-12-11;2*5-3(6)1-2-4(7)8/h5,7,9H,1-4,6,8H2;2*1-2H,(H,5,6)(H,7,8).
What are the key properties of bis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
bis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine has a molecular weight of 393.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine is sourced from PubChem (CID 163858481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).