(E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid

C9H15NO2 — CID 123343617

IUPAC(E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid
SMILESC/C=C(C(=O)O)\C(C)=N\C(C)C
InChIInChI=1S/C9H15NO2/c1-5-8(9(11)12)7(4)10-6(2)3/h5-6H,1-4H3,(H,11,12)/b8-5+,10-7+
InChIKeyMLXYMXIEZYIDFG-FQOLVZPASA-N
MW169.22 g/mol
LogP1.89
Rot. Bonds3

About (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid

(E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid (PubChem CID 123343617) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid
PubChem CID123343617
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid
SMILESC/C=C(C(=O)O)\C(C)=N\C(C)C
InChIInChI=1S/C9H15NO2/c1-5-8(9(11)12)7(4)10-6(2)3/h5-6H,1-4H3,(H,11,12)/b8-5+,10-7+
InChIKeyMLXYMXIEZYIDFG-FQOLVZPASA-N
XLogP1.89
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(difluoromethyl)-2-methyl-3,4-dihydro-2H-azepine-6-carboxylic acid
CID 162619623
2,6-Dimethyl-2,3-dihydropyridine-3,5-dicarboxylic acid
CID 54138683
5-methyl-2H-pyrrole-4-carboxylic acid
CID 58158813
2,5-dimethyl-2H-pyrrole-3-carboxylic acid
CID 68765559
4,6-dimethyl-3-oxo-2H-pyridine-5-carboxylic acid
CID 68798846
2,6-dimethyl-3-(oxomethylidene)-2H-pyridine-5-carboxylic acid
CID 87679941
2-Ethanimidoylbut-2-enoic acid
CID 90954932
6-methyl-2-oxo-3H-pyridine-5-carboxylic acid
CID 91210006
(2E)-2-ethanimidoylhexa-2,5-dienoic acid
CID 123214329
2-Methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid
CID 123269295
(Z)-2-ethanimidoylbut-2-enoic acid
CID 123311255
2,6-Dimethyl-2,3-dihydropyridine-5-carboxylic acid
CID 123580410

Frequently Asked Questions

What is the IUPAC name of (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid?
The IUPAC name of (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid (CID 123343617) is (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid.
What is the SMILES notation for (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid?
The canonical SMILES for (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid is C/C=C(C(=O)O)\C(C)=N\C(C)C.
What is the InChIKey of (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid?
The InChIKey is MLXYMXIEZYIDFG-FQOLVZPASA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-8(9(11)12)7(4)10-6(2)3/h5-6H,1-4H3,(H,11,12)/b8-5+,10-7+.
What are the key properties of (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid?
(E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid is sourced from PubChem (CID 123343617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).