(E)-but-2-enedioic acid;indol-2-one

C12H9NO5 — CID 172830994

IUPAC(E)-but-2-enedioic acid;indol-2-one
SMILESO=C(O)/C=C/C(=O)O.O=C1C=c2ccccc2=N1
InChIInChI=1S/C8H5NO.C4H4O4/c10-8-5-6-3-1-2-4-7(6)9-8;5-3(6)1-2-4(7)8/h1-5H;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVMVRGZARVHCVDM-WLHGVMLRSA-N
MW247.21 g/mol
LogP-0.66
Rot. Bonds2

About (E)-but-2-enedioic acid;indol-2-one

(E)-but-2-enedioic acid;indol-2-one (PubChem CID 172830994) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;indol-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;indol-2-one
PubChem CID172830994
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name(E)-but-2-enedioic acid;indol-2-one
SMILESO=C(O)/C=C/C(=O)O.O=C1C=c2ccccc2=N1
InChIInChI=1S/C8H5NO.C4H4O4/c10-8-5-6-3-1-2-4-7(6)9-8;5-3(6)1-2-4(7)8/h1-5H;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVMVRGZARVHCVDM-WLHGVMLRSA-N
XLogP-0.66
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;indol-2-one?
The IUPAC name of (E)-but-2-enedioic acid;indol-2-one (CID 172830994) is (E)-but-2-enedioic acid;indol-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;indol-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;indol-2-one is O=C(O)/C=C/C(=O)O.O=C1C=c2ccccc2=N1.
What is the InChIKey of (E)-but-2-enedioic acid;indol-2-one?
The InChIKey is VMVRGZARVHCVDM-WLHGVMLRSA-N. The full InChI is InChI=1S/C8H5NO.C4H4O4/c10-8-5-6-3-1-2-4-7(6)9-8;5-3(6)1-2-4(7)8/h1-5H;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;indol-2-one?
(E)-but-2-enedioic acid;indol-2-one has a molecular weight of 247.21 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;indol-2-one is sourced from PubChem (CID 172830994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).