ethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen

C12H13NO3 — CID 161158540

IUPACethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen
SMILESC#COC(=O)CNC(=O)c1cccc(C)c1.[H][H]
InChIInChI=1S/C12H11NO3.H2/c1-3-16-11(14)8-13-12(15)10-6-4-5-9(2)7-10;/h1,4-7H,8H2,2H3,(H,13,15);1H
InChIKeyUPPRWIFWKAEWDW-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.10
Rot. Bonds3

About ethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen

ethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen (PubChem CID 161158540) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen.

Molecular Properties

Compound Nameethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen
PubChem CID161158540
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen
SMILESC#COC(=O)CNC(=O)c1cccc(C)c1.[H][H]
InChIInChI=1S/C12H11NO3.H2/c1-3-16-11(14)8-13-12(15)10-6-4-5-9(2)7-10;/h1,4-7H,8H2,2H3,(H,13,15);1H
InChIKeyUPPRWIFWKAEWDW-UHFFFAOYSA-N
XLogP1.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2-[(3-methylbenzoyl)amino]acetate
CID 70795612
[2-[2-[[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 24980263
3-methyl-N-phenacylbenzamide
CID 3417494
methyl 3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]propanoate
CID 60637105
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363764
(4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate
CID 9363996
N-(cyanomethyl)-3-methylbenzamide;ethane
CID 145337674
3-methyl-N-(2-oxo-2-thiophen-2-ylethyl)benzamide
CID 82121213
N-[2-(2-hydroxy-4-methylanilino)-2-oxoethyl]-3-methylbenzamide
CID 9495518
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363857
methyl 4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]benzoate
CID 26583179

Frequently Asked Questions

What is the IUPAC name of ethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen?
The IUPAC name of ethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen (CID 161158540) is ethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen.
What is the SMILES notation for ethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen?
The canonical SMILES for ethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen is C#COC(=O)CNC(=O)c1cccc(C)c1.[H][H].
What is the InChIKey of ethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen?
The InChIKey is UPPRWIFWKAEWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3.H2/c1-3-16-11(14)8-13-12(15)10-6-4-5-9(2)7-10;/h1,4-7H,8H2,2H3,(H,13,15);1H.
What are the key properties of ethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen?
ethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen has a molecular weight of 219.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl 2-[(3-methylbenzoyl)amino]acetate;molecular hydrogen is sourced from PubChem (CID 161158540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).