4aH-benzo[7]annulene;(E)-but-2-enedioic acid

C15H14O4 — CID 88793370

IUPAC4aH-benzo[7]annulene;(E)-but-2-enedioic acid
SMILESC1=CC=C2C=CC=CC2C=C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H10.C4H4O4/c1-2-6-10-8-4-5-9-11(10)7-3-1;5-3(6)1-2-4(7)8/h1-10H;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTWNZTTSKNOMYNL-WLHGVMLRSA-N
MW258.27 g/mol
LogP2.49
Rot. Bonds2

About 4aH-benzo[7]annulene;(E)-but-2-enedioic acid

4aH-benzo[7]annulene;(E)-but-2-enedioic acid (PubChem CID 88793370) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4aH-benzo[7]annulene;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name4aH-benzo[7]annulene;(E)-but-2-enedioic acid
PubChem CID88793370
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name4aH-benzo[7]annulene;(E)-but-2-enedioic acid
SMILESC1=CC=C2C=CC=CC2C=C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C11H10.C4H4O4/c1-2-6-10-8-4-5-9-11(10)7-3-1;5-3(6)1-2-4(7)8/h1-10H;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTWNZTTSKNOMYNL-WLHGVMLRSA-N
XLogP2.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10aH-heptalen-1-one
CID 91586350
ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide
CID 87175927
bis((E)-but-2-enedioic acid);hydrazine
CID 174490734
(E)-4-oxo-4-[2-oxo-2-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]oxyethoxy]but-2-enoic acid
CID 141076156
(E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione
CID 67262273
(Z)-but-2-enedioic acid;dioxotitanium
CID 174893866
CID 76552400
CID 76552400
(Z)-but-2-enedioic acid;manganese
CID 87121555
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(Z)-but-2-enedioic acid;nickel
CID 24883656
(Z)-but-2-enedioic acid;hydrate
CID 86620054

Frequently Asked Questions

What is the IUPAC name of 4aH-benzo[7]annulene;(E)-but-2-enedioic acid?
The IUPAC name of 4aH-benzo[7]annulene;(E)-but-2-enedioic acid (CID 88793370) is 4aH-benzo[7]annulene;(E)-but-2-enedioic acid.
What is the SMILES notation for 4aH-benzo[7]annulene;(E)-but-2-enedioic acid?
The canonical SMILES for 4aH-benzo[7]annulene;(E)-but-2-enedioic acid is C1=CC=C2C=CC=CC2C=C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 4aH-benzo[7]annulene;(E)-but-2-enedioic acid?
The InChIKey is TWNZTTSKNOMYNL-WLHGVMLRSA-N. The full InChI is InChI=1S/C11H10.C4H4O4/c1-2-6-10-8-4-5-9-11(10)7-3-1;5-3(6)1-2-4(7)8/h1-10H;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4aH-benzo[7]annulene;(E)-but-2-enedioic acid?
4aH-benzo[7]annulene;(E)-but-2-enedioic acid has a molecular weight of 258.27 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4aH-benzo[7]annulene;(E)-but-2-enedioic acid is sourced from PubChem (CID 88793370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).