3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid

C13H15NO2 — CID 89343741

IUPAC3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid
SMILESC/N=C(/C(C(=O)O)=C(C)C)c1ccccc1
InChIInChI=1S/C13H15NO2/c1-9(2)11(13(15)16)12(14-3)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,15,16)/b14-12+
InChIKeyKWFQNORTTVNDFA-WYMLVPIESA-N
MW217.27 g/mol
LogP2.53
Rot. Bonds3

About 3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid

3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid (PubChem CID 89343741) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid
PubChem CID89343741
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid
SMILESC/N=C(/C(C(=O)O)=C(C)C)c1ccccc1
InChIInChI=1S/C13H15NO2/c1-9(2)11(13(15)16)12(14-3)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,15,16)/b14-12+
InChIKeyKWFQNORTTVNDFA-WYMLVPIESA-N
XLogP2.53
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.53
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'}

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Related Compounds

(Z)-3-amino-N-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enamide
CID 143093080
N,3,4-trimethyl-2-methylidene-1-phenylpent-3-en-1-imine
CID 123311258
CID 177403611
CID 177403611
(Z)-3-amino-2-[N-methyl-C-(4-phenoxyphenyl)carbonimidoyl]but-2-enamide
CID 167111761
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
2-methylimino-2-(2-methylphenyl)acetic acid
CID 148616143
2-methylsulfonylimino-2-phenylacetic acid
CID 54113138
acetic acid;1-phenylethanone
CID 159392478
potassium 1-phenylethanone
CID 19980201
iron;1-phenylethanone
CID 70488357
lithium 1-phenylethanone
CID 22269591
2-acetyl-3-phenylpent-2-enoic acid
CID 150438559

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid?
The IUPAC name of 3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid (CID 89343741) is 3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid?
The canonical SMILES for 3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid is C/N=C(/C(C(=O)O)=C(C)C)c1ccccc1.
What is the InChIKey of 3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid?
The InChIKey is KWFQNORTTVNDFA-WYMLVPIESA-N. The full InChI is InChI=1S/C13H15NO2/c1-9(2)11(13(15)16)12(14-3)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,15,16)/b14-12+.
What are the key properties of 3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid?
3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid is sourced from PubChem (CID 89343741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).