(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid

C7H9NO2 — CID 90075282

IUPAC(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid
SMILESC=C/C=N/C=C(\C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-4-8-5-6(2)7(9)10/h3-5H,1H2,2H3,(H,9,10)/b6-5+,8-4+
InChIKeyCPMRWOAQUJJPKL-PTFSRLPTSA-N
MW139.15 g/mol
LogP1.23
Rot. Bonds3

About (E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid

(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid (PubChem CID 90075282) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid
PubChem CID90075282
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid
SMILESC=C/C=N/C=C(\C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-4-8-5-6(2)7(9)10/h3-5H,1H2,2H3,(H,9,10)/b6-5+,8-4+
InChIKeyCPMRWOAQUJJPKL-PTFSRLPTSA-N
XLogP1.23
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.23
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-methyl-3-(prop-2-enylideneamino)prop-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

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid (CID 90075282) is (E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid is C=C/C=N/C=C(\C)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid?
The InChIKey is CPMRWOAQUJJPKL-PTFSRLPTSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-4-8-5-6(2)7(9)10/h3-5H,1H2,2H3,(H,9,10)/b6-5+,8-4+.
What are the key properties of (E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid?
(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid has a molecular weight of 139.15 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid is sourced from PubChem (CID 90075282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).