4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione

C12H10N2O3 — CID 97305211

IUPAC4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione
SMILESC/C=C\C(=O)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C12H10N2O3/c1-2-4-9(15)14-11(16)7-5-3-6-8(13)10(7)12(14)17/h2-6H,13H2,1H3/b4-2-
InChIKeyNMXNOJGVNMWATH-RQOWECAXSA-N
MW230.22 g/mol
LogP0.97
Rot. Bonds1

About 4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione

4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione (PubChem CID 97305211) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione
PubChem CID97305211
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione
SMILESC/C=C\C(=O)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C12H10N2O3/c1-2-4-9(15)14-11(16)7-5-3-6-8(13)10(7)12(14)17/h2-6H,13H2,1H3/b4-2-
InChIKeyNMXNOJGVNMWATH-RQOWECAXSA-N
XLogP0.97
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione (CID 97305211) is 4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione is C/C=C\C(=O)N1C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione?
The InChIKey is NMXNOJGVNMWATH-RQOWECAXSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-2-4-9(15)14-11(16)7-5-3-6-8(13)10(7)12(14)17/h2-6H,13H2,1H3/b4-2-.
What are the key properties of 4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione?
4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione has a molecular weight of 230.22 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione is sourced from PubChem (CID 97305211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).