methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate

C13H14N2O4 — CID 3607334

IUPACmethyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate
SMILESC=CCNC(=O)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C13H14N2O4/c1-3-8-14-11(16)12(17)15-10-7-5-4-6-9(10)13(18)19-2/h3-7H,1,8H2,2H3,(H,14,16)(H,15,17)
InChIKeyOJQIAQHSDKFLBA-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.71
Rot. Bonds4

About methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate

methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate (PubChem CID 3607334) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate
PubChem CID3607334
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Namemethyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate
SMILESC=CCNC(=O)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C13H14N2O4/c1-3-8-14-11(16)12(17)15-10-7-5-4-6-9(10)13(18)19-2/h3-7H,1,8H2,2H3,(H,14,16)(H,15,17)
InChIKeyOJQIAQHSDKFLBA-UHFFFAOYSA-N
XLogP0.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(ethylamino)-2-oxoacetyl]amino]benzoate
CID 108512394
methyl 2-[[2-(2-hydroxyethylamino)-2-oxoacetyl]amino]benzoate
CID 108512450
methyl 2-[[4-(prop-2-enylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109144986
methyl 2-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109131158
methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate
CID 108512393
methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate
CID 108512526
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
methyl 2-(2-methylprop-2-enoylamino)benzoate
CID 23293368
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 108507696
N-prop-2-enyl-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 45000430
methyl 2-[[(E)-2-methylpent-2-enoyl]amino]benzoate
CID 43623371

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate (CID 3607334) is methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate is C=CCNC(=O)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate?
The InChIKey is OJQIAQHSDKFLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-8-14-11(16)12(17)15-10-7-5-4-6-9(10)13(18)19-2/h3-7H,1,8H2,2H3,(H,14,16)(H,15,17).
What are the key properties of methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate?
methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate has a molecular weight of 262.27 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate is sourced from PubChem (CID 3607334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).