(E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

C13H20N2O4 — CID 172862363

IUPAC(E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC1CCC2=NCCCN2CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H16N2.C4H4O4/c1-2-5-9-10-6-4-8-11(9)7-3-1;5-3(6)1-2-4(7)8/h1-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZNIAGNGXYOHDLH-WLHGVMLRSA-N
MW268.31 g/mol
LogP1.38
Rot. Bonds2

About (E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

(E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (PubChem CID 172862363) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
PubChem CID172862363
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC1CCC2=NCCCN2CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H16N2.C4H4O4/c1-2-5-9-10-6-4-8-11(9)7-3-1;5-3(6)1-2-4(7)8/h1-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZNIAGNGXYOHDLH-WLHGVMLRSA-N
XLogP1.38
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.38
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 (E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The IUPAC name of (E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (CID 172862363) is (E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.
What is the SMILES notation for (E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The canonical SMILES for (E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is C1CCC2=NCCCN2CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The InChIKey is ZNIAGNGXYOHDLH-WLHGVMLRSA-N. The full InChI is InChI=1S/C9H16N2.C4H4O4/c1-2-5-9-10-6-4-8-11(9)7-3-1;5-3(6)1-2-4(7)8/h1-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
(E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine has a molecular weight of 268.31 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 172862363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).