2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid

C13H15NO3 — CID 56609208

IUPAC2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
SMILESC=C(NOCC=Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H15NO3/c1-10-5-3-6-12(9-10)7-4-8-17-14-11(2)13(15)16/h3-7,9,14H,2,8H2,1H3,(H,15,16)
InChIKeyJNCXJEPEDYAJIF-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.13
Rot. Bonds6

About 2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid

2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid (PubChem CID 56609208) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
PubChem CID56609208
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
SMILESC=C(NOCC=Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H15NO3/c1-10-5-3-6-12(9-10)7-4-8-17-14-11(2)13(15)16/h3-7,9,14H,2,8H2,1H3,(H,15,16)
InChIKeyJNCXJEPEDYAJIF-UHFFFAOYSA-N
XLogP2.13
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Phenyldehydroalanine
CID 5702627
2-Amino-3-phenyl-2-propenoic Acid
CID 193432
Styryldehydroalanine
CID 6443639
Aethyl-Amidozimmtsaure
CID 69845269
2-[3-(4-Fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56618313
3-Fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid
CID 56634144
2-[3-[3-(Trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid
CID 56636125
3-Fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56993438
3-Fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid
CID 57006862
3-Fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid
CID 57228540
2-[3-[3-(Trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid
CID 57270717
[(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium
CID 143149453

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid?
The IUPAC name of 2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid (CID 56609208) is 2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid.
What is the SMILES notation for 2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid?
The canonical SMILES for 2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid is C=C(NOCC=Cc1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid?
The InChIKey is JNCXJEPEDYAJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10-5-3-6-12(9-10)7-4-8-17-14-11(2)13(15)16/h3-7,9,14H,2,8H2,1H3,(H,15,16).
What are the key properties of 2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid?
2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid is sourced from PubChem (CID 56609208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).