(E)-but-2-enedioic acid;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene]

C15H16N2O5 — CID 19919893

IUPAC(E)-but-2-enedioic acid;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene]
SMILESC1=NCC2(COc3ccccc3C2)N1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H12N2O.C4H4O4/c1-2-4-10-9(3-1)5-11(7-14-10)6-12-8-13-11;5-3(6)1-2-4(7)8/h1-4,8H,5-7H2,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRLOQVGZAMNDEJF-WLHGVMLRSA-N
MW304.30 g/mol
LogP0.70
Rot. Bonds2

About (E)-but-2-enedioic acid;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene]

(E)-but-2-enedioic acid;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene] (PubChem CID 19919893) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene].

Molecular Properties

Compound Name(E)-but-2-enedioic acid;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene]
PubChem CID19919893
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name(E)-but-2-enedioic acid;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene]
SMILESC1=NCC2(COc3ccccc3C2)N1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H12N2O.C4H4O4/c1-2-4-10-9(3-1)5-11(7-14-10)6-12-8-13-11;5-3(6)1-2-4(7)8/h1-4,8H,5-7H2,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRLOQVGZAMNDEJF-WLHGVMLRSA-N
XLogP0.70
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene]?
The IUPAC name of (E)-but-2-enedioic acid;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene] (CID 19919893) is (E)-but-2-enedioic acid;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene].
What is the SMILES notation for (E)-but-2-enedioic acid;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene]?
The canonical SMILES for (E)-but-2-enedioic acid;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene] is C1=NCC2(COc3ccccc3C2)N1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene]?
The InChIKey is RLOQVGZAMNDEJF-WLHGVMLRSA-N. The full InChI is InChI=1S/C11H12N2O.C4H4O4/c1-2-4-10-9(3-1)5-11(7-14-10)6-12-8-13-11;5-3(6)1-2-4(7)8/h1-4,8H,5-7H2,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene]?
(E)-but-2-enedioic acid;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene] has a molecular weight of 304.30 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;spiro[1,4-dihydroimidazole-5,3'-2,4-dihydrochromene] is sourced from PubChem (CID 19919893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).