(Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine

C12H15NO5 — CID 24838870

IUPAC(Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine
SMILESNOCCc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H11NO.C4H4O4/c9-10-7-6-8-4-2-1-3-5-8;5-3(6)1-2-4(7)8/h1-5H,6-7,9H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWFLUIYGESVJTQX-BTJKTKAUSA-N
MW253.25 g/mol
LogP0.83
Rot. Bonds5

About (Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine

(Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine (PubChem CID 24838870) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine
PubChem CID24838870
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine
SMILESNOCCc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H11NO.C4H4O4/c9-10-7-6-8-4-2-1-3-5-8;5-3(6)1-2-4(7)8/h1-5H,6-7,9H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWFLUIYGESVJTQX-BTJKTKAUSA-N
XLogP0.83
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine?
The IUPAC name of (Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine (CID 24838870) is (Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine?
The canonical SMILES for (Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine is NOCCc1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine?
The InChIKey is WFLUIYGESVJTQX-BTJKTKAUSA-N. The full InChI is InChI=1S/C8H11NO.C4H4O4/c9-10-7-6-8-4-2-1-3-5-8;5-3(6)1-2-4(7)8/h1-5H,6-7,9H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine?
(Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine has a molecular weight of 253.25 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;O-(2-phenylethyl)hydroxylamine is sourced from PubChem (CID 24838870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).