2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide

C12H12N4O3 — CID 114063273

IUPAC2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide
SMILESN#Cc1cc(C=O)ccc1N(CC(N)=O)CC(N)=O
InChIInChI=1S/C12H12N4O3/c13-4-9-3-8(7-17)1-2-10(9)16(5-11(14)18)6-12(15)19/h1-3,7H,5-6H2,(H2,14,18)(H2,15,19)
InChIKeyUOMNCPNEAJSNBX-UHFFFAOYSA-N
MW260.25 g/mol
LogP-0.85
Rot. Bonds6

About 2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide

2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide (PubChem CID 114063273) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide.

Molecular Properties

Compound Name2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide
PubChem CID114063273
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide
SMILESN#Cc1cc(C=O)ccc1N(CC(N)=O)CC(N)=O
InChIInChI=1S/C12H12N4O3/c13-4-9-3-8(7-17)1-2-10(9)16(5-11(14)18)6-12(15)19/h1-3,7H,5-6H2,(H2,14,18)(H2,15,19)
InChIKeyUOMNCPNEAJSNBX-UHFFFAOYSA-N
XLogP-0.85
TPSA130.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-cyano-N-ethylanilino)acetamide
CID 103102407
2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide
CID 63669381
2-amino-5-formylbenzonitrile
CID 15067194
2-(N-(2-amino-2-oxoethyl)-2-cyano-5-methylanilino)acetamide
CID 62921927
2-[3-(dimethylamino)propyl-ethylamino]-5-formylbenzonitrile
CID 114063316
2-(N-ethylanilino)-5-formylbenzonitrile
CID 114063228
2-(2-cyano-N,4-dimethylanilino)acetamide
CID 107927039
2-[tert-butyl(prop-2-enyl)amino]-5-formylbenzonitrile
CID 114063298
2-(N-(2-amino-2-oxoethyl)-4-cyano-3-fluoroanilino)acetamide
CID 115367475
(2-cyano-4-formylphenyl)boronic acid
CID 178013294
2-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]acetamide
CID 43374255
2-(2-cyano-4-formylphenyl)-1-(diaminomethylidene)guanidine
CID 168604976

Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide?
The IUPAC name of 2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide (CID 114063273) is 2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide.
What is the SMILES notation for 2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide?
The canonical SMILES for 2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide is N#Cc1cc(C=O)ccc1N(CC(N)=O)CC(N)=O.
What is the InChIKey of 2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide?
The InChIKey is UOMNCPNEAJSNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c13-4-9-3-8(7-17)1-2-10(9)16(5-11(14)18)6-12(15)19/h1-3,7H,5-6H2,(H2,14,18)(H2,15,19).
What are the key properties of 2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide?
2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide has a molecular weight of 260.25 g/mol, XLogP of -0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-amino-2-oxoethyl)-2-cyano-4-formylanilino)acetamide is sourced from PubChem (CID 114063273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).