2-ethanimidoylbut-2-enoic acid

C6H9NO2 — CID 90954932

IUPAC2-ethanimidoylbut-2-enoic acid
SMILES[H]/N=C(\C)C(=CC)C(=O)O
InChIInChI=1S/C6H9NO2/c1-3-5(4(2)7)6(8)9/h3,7H,1-2H3,(H,8,9)/b5-3?,7-4+
InChIKeyLPULFHZDHZDXDK-WWSNNFSYSA-N
MW127.14 g/mol
LogP1.06
Rot. Bonds2

About 2-ethanimidoylbut-2-enoic acid

2-ethanimidoylbut-2-enoic acid (PubChem CID 90954932) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 2-ethanimidoylbut-2-enoic acid.

Molecular Properties

Compound Name2-ethanimidoylbut-2-enoic acid
PubChem CID90954932
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name2-ethanimidoylbut-2-enoic acid
SMILES[H]/N=C(\C)C(=CC)C(=O)O
InChIInChI=1S/C6H9NO2/c1-3-5(4(2)7)6(8)9/h3,7H,1-2H3,(H,8,9)/b5-3?,7-4+
InChIKeyLPULFHZDHZDXDK-WWSNNFSYSA-N
XLogP1.06
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoic acid
CID 130325194
4-Imino-2-methylpent-2-enoic acid
CID 57056935
3-Imino-2-methylidenebutanoic acid
CID 57189176
(E)-3-amino-2-ethanimidoylbut-2-enoic acid
CID 89719802
(2E)-2-ethylidene-3-iminopent-4-enoic acid
CID 90705792
7-Iminocyclohepta-1,3,5-triene-1-carboxylic acid
CID 90753812
6-methyl-2-oxo-3H-pyridine-5-carboxylic acid
CID 91210006
(2E)-2-ethanimidoylhexa-2,5-dienoic acid
CID 123214329
(Z)-2-ethanimidoylbut-2-enoic acid
CID 123311255
(E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid
CID 123343617
(E)-4-imino-2-methylhex-2-enoic acid
CID 123456235
(2E)-2-ethylidene-3-iminopentanoic acid
CID 123503277

Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoylbut-2-enoic acid?
The IUPAC name of 2-ethanimidoylbut-2-enoic acid (CID 90954932) is 2-ethanimidoylbut-2-enoic acid.
What is the SMILES notation for 2-ethanimidoylbut-2-enoic acid?
The canonical SMILES for 2-ethanimidoylbut-2-enoic acid is [H]/N=C(\C)C(=CC)C(=O)O.
What is the InChIKey of 2-ethanimidoylbut-2-enoic acid?
The InChIKey is LPULFHZDHZDXDK-WWSNNFSYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-5(4(2)7)6(8)9/h3,7H,1-2H3,(H,8,9)/b5-3?,7-4+.
What are the key properties of 2-ethanimidoylbut-2-enoic acid?
2-ethanimidoylbut-2-enoic acid has a molecular weight of 127.14 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoylbut-2-enoic acid is sourced from PubChem (CID 90954932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).