(Z)-but-2-enedioic acid;N-methoxybut-2-enamide

C9H13NO6 — CID 175709522

IUPAC(Z)-but-2-enedioic acid;N-methoxybut-2-enamide
SMILESCC=CC(=O)NOC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C5H9NO2.C4H4O4/c1-3-4-5(7)6-8-2;5-3(6)1-2-4(7)8/h3-4H,1-2H3,(H,6,7);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAGMSCJRFXWILCU-BTJKTKAUSA-N
MW231.20 g/mol
LogP-0.05
Rot. Bonds4

About (Z)-but-2-enedioic acid;N-methoxybut-2-enamide

(Z)-but-2-enedioic acid;N-methoxybut-2-enamide (PubChem CID 175709522) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-methoxybut-2-enamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-methoxybut-2-enamide
PubChem CID175709522
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name(Z)-but-2-enedioic acid;N-methoxybut-2-enamide
SMILESCC=CC(=O)NOC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C5H9NO2.C4H4O4/c1-3-4-5(7)6-8-2;5-3(6)1-2-4(7)8/h3-4H,1-2H3,(H,6,7);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAGMSCJRFXWILCU-BTJKTKAUSA-N
XLogP-0.05
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.05
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;N-methoxybut-2-enamide?
The IUPAC name of (Z)-but-2-enedioic acid;N-methoxybut-2-enamide (CID 175709522) is (Z)-but-2-enedioic acid;N-methoxybut-2-enamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-methoxybut-2-enamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N-methoxybut-2-enamide is CC=CC(=O)NOC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-methoxybut-2-enamide?
The InChIKey is AGMSCJRFXWILCU-BTJKTKAUSA-N. The full InChI is InChI=1S/C5H9NO2.C4H4O4/c1-3-4-5(7)6-8-2;5-3(6)1-2-4(7)8/h3-4H,1-2H3,(H,6,7);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-methoxybut-2-enamide?
(Z)-but-2-enedioic acid;N-methoxybut-2-enamide has a molecular weight of 231.20 g/mol, XLogP of -0.05, 4 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;N-methoxybut-2-enamide is sourced from PubChem (CID 175709522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).