2-[(N-ethenylanilino)methyl]prop-2-enoic acid

C12H13NO2 — CID 70266572

IUPAC2-[(N-ethenylanilino)methyl]prop-2-enoic acid
SMILESC=CN(CC(=C)C(=O)O)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-3-13(9-10(2)12(14)15)11-7-5-4-6-8-11/h3-8H,1-2,9H2,(H,14,15)
InChIKeyMLJYTKGPNWWIRN-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.28
Rot. Bonds5

About 2-[(N-ethenylanilino)methyl]prop-2-enoic acid

2-[(N-ethenylanilino)methyl]prop-2-enoic acid (PubChem CID 70266572) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-[(N-ethenylanilino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(N-ethenylanilino)methyl]prop-2-enoic acid
PubChem CID70266572
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-[(N-ethenylanilino)methyl]prop-2-enoic acid
SMILESC=CN(CC(=C)C(=O)O)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-3-13(9-10(2)12(14)15)11-7-5-4-6-8-11/h3-8H,1-2,9H2,(H,14,15)
InChIKeyMLJYTKGPNWWIRN-UHFFFAOYSA-N
XLogP2.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenebutanedioic acid;styrene
CID 22647756
N-ethenyl-N-propylaniline;methanol;titanium
CID 142734850
methyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate
CID 101024124
2,2,2-trichloro-N-phenyl-N-prop-2-enylacetamide
CID 10901943
2-methylidene-6-[4-(N-phenylanilino)phenyl]hexanoic acid
CID 18766696
hydroxymethyl(phenyl)carbamic acid
CID 69165687
N-hydroxy-N-phenylprop-2-enamide
CID 11367183
benzyl(ethenyl)carbamic acid
CID 22377754
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
tert-butyl N-ethenyl-N-[2-(N-methylanilino)ethyl]carbamate
CID 15316571
3-(N-oxidoanilino)-2-phenylprop-2-enoic acid
CID 54698730
2-hydroxyprop-2-enoic acid;styrene
CID 67611169

Frequently Asked Questions

What is the IUPAC name of 2-[(N-ethenylanilino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(N-ethenylanilino)methyl]prop-2-enoic acid (CID 70266572) is 2-[(N-ethenylanilino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(N-ethenylanilino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(N-ethenylanilino)methyl]prop-2-enoic acid is C=CN(CC(=C)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(N-ethenylanilino)methyl]prop-2-enoic acid?
The InChIKey is MLJYTKGPNWWIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-13(9-10(2)12(14)15)11-7-5-4-6-8-11/h3-8H,1-2,9H2,(H,14,15).
What are the key properties of 2-[(N-ethenylanilino)methyl]prop-2-enoic acid?
2-[(N-ethenylanilino)methyl]prop-2-enoic acid has a molecular weight of 203.24 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-ethenylanilino)methyl]prop-2-enoic acid is sourced from PubChem (CID 70266572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).