methyl 2-(4-ethynylanilino)prop-2-enoate

C12H11NO2 — CID 88880375

IUPACmethyl 2-(4-ethynylanilino)prop-2-enoate
SMILESC#Cc1ccc(NC(=C)C(=O)OC)cc1
InChIInChI=1S/C12H11NO2/c1-4-10-5-7-11(8-6-10)13-9(2)12(14)15-3/h1,5-8,13H,2H2,3H3
InChIKeyDVZGJISCSXDLQL-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.77
Rot. Bonds3

About methyl 2-(4-ethynylanilino)prop-2-enoate

methyl 2-(4-ethynylanilino)prop-2-enoate (PubChem CID 88880375) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 2-(4-ethynylanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(4-ethynylanilino)prop-2-enoate
PubChem CID88880375
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Namemethyl 2-(4-ethynylanilino)prop-2-enoate
SMILESC#Cc1ccc(NC(=C)C(=O)OC)cc1
InChIInChI=1S/C12H11NO2/c1-4-10-5-7-11(8-6-10)13-9(2)12(14)15-3/h1,5-8,13H,2H2,3H3
InChIKeyDVZGJISCSXDLQL-UHFFFAOYSA-N
XLogP1.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(R)-(4-ethynylanilino)-phenylmethyl]prop-2-enoate
CID 154719271
N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
CID 91398084
dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate
CID 59499610
methyl 8-(4-ethynylanilino)-8-oxooctanoate
CID 156793808
N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide
CID 141392987
N-(4-ethynylphenyl)-2-phenylprop-2-enamide
CID 171782277
methyl 4-ethynylbenzoate
CID 640163
2-bromo-N-(4-ethynylphenyl)acetamide
CID 147225223
3,5-diamino-N-(4-ethynylphenyl)benzamide
CID 59572021
4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 89206193
4-ethynyl-N-methylbenzamide
CID 14596430
2-(4-ethynylanilino)acetic acid
CID 165458363

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethynylanilino)prop-2-enoate?
The IUPAC name of methyl 2-(4-ethynylanilino)prop-2-enoate (CID 88880375) is methyl 2-(4-ethynylanilino)prop-2-enoate.
What is the SMILES notation for methyl 2-(4-ethynylanilino)prop-2-enoate?
The canonical SMILES for methyl 2-(4-ethynylanilino)prop-2-enoate is C#Cc1ccc(NC(=C)C(=O)OC)cc1.
What is the InChIKey of methyl 2-(4-ethynylanilino)prop-2-enoate?
The InChIKey is DVZGJISCSXDLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-4-10-5-7-11(8-6-10)13-9(2)12(14)15-3/h1,5-8,13H,2H2,3H3.
What are the key properties of methyl 2-(4-ethynylanilino)prop-2-enoate?
methyl 2-(4-ethynylanilino)prop-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethynylanilino)prop-2-enoate is sourced from PubChem (CID 88880375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).