(Z)-2-anilinobut-2-enedioate

C10H7NO4-2 — CID 86742823

IUPAC(Z)-2-anilinobut-2-enedioate
SMILESO=C([O-])/C=C(\Nc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H9NO4/c12-9(13)6-8(10(14)15)11-7-4-2-1-3-5-7/h1-6,11H,(H,12,13)(H,14,15)/p-2/b8-6-
InChIKeyXQRVITDMGTWTIC-VURMDHGXSA-L
MW205.17 g/mol
LogP-1.52
Rot. Bonds4

About (Z)-2-anilinobut-2-enedioate

(Z)-2-anilinobut-2-enedioate (PubChem CID 86742823) has the molecular formula C10H7NO4-2 and a molecular weight of 205.17 g/mol. Its IUPAC name is (Z)-2-anilinobut-2-enedioate.

Molecular Properties

Compound Name(Z)-2-anilinobut-2-enedioate
PubChem CID86742823
Molecular FormulaC10H7NO4-2
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name(Z)-2-anilinobut-2-enedioate
SMILESO=C([O-])/C=C(\Nc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H9NO4/c12-9(13)6-8(10(14)15)11-7-4-2-1-3-5-7/h1-6,11H,(H,12,13)(H,14,15)/p-2/b8-6-
InChIKeyXQRVITDMGTWTIC-VURMDHGXSA-L
XLogP-1.52
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
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 (Z)-2-anilinobut-2-enedioate?
The IUPAC name of (Z)-2-anilinobut-2-enedioate (CID 86742823) is (Z)-2-anilinobut-2-enedioate.
What is the SMILES notation for (Z)-2-anilinobut-2-enedioate?
The canonical SMILES for (Z)-2-anilinobut-2-enedioate is O=C([O-])/C=C(\Nc1ccccc1)C(=O)[O-].
What is the InChIKey of (Z)-2-anilinobut-2-enedioate?
The InChIKey is XQRVITDMGTWTIC-VURMDHGXSA-L. The full InChI is InChI=1S/C10H9NO4/c12-9(13)6-8(10(14)15)11-7-4-2-1-3-5-7/h1-6,11H,(H,12,13)(H,14,15)/p-2/b8-6-.
What are the key properties of (Z)-2-anilinobut-2-enedioate?
(Z)-2-anilinobut-2-enedioate has a molecular weight of 205.17 g/mol, XLogP of -1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-anilinobut-2-enedioate is sourced from PubChem (CID 86742823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).