[2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate

C17H13N5O3 — CID 23791724

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
SMILESN#Cc1ccccc1NC(=O)COC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C17H13N5O3/c18-9-12-5-1-2-6-13(12)19-16(23)11-25-17(24)10-22-15-8-4-3-7-14(15)20-21-22/h1-8H,10-11H2,(H,19,23)
InChIKeyQLJRKMPEIGEVPR-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.48
Rot. Bonds5

About [2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate

[2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate (PubChem CID 23791724) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
PubChem CID23791724
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
SMILESN#Cc1ccccc1NC(=O)COC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C17H13N5O3/c18-9-12-5-1-2-6-13(12)19-16(23)11-25-17(24)10-22-15-8-4-3-7-14(15)20-21-22/h1-8H,10-11H2,(H,19,23)
InChIKeyQLJRKMPEIGEVPR-UHFFFAOYSA-N
XLogP1.48
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,4-dichloroanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23964451
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23799884
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(benzotriazol-1-yl)acetate
CID 25037674
[2-(benzylamino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 2554046
[2-(cyclopentylamino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23908032
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 27262839
3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
CID 55567943
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 55374030
[2-(2-cyanoanilino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2429440
[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 55481454
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 7842616

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate (CID 23791724) is [2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate is N#Cc1ccccc1NC(=O)COC(=O)Cn1nnc2ccccc21.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
The InChIKey is QLJRKMPEIGEVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c18-9-12-5-1-2-6-13(12)19-16(23)11-25-17(24)10-22-15-8-4-3-7-14(15)20-21-22/h1-8H,10-11H2,(H,19,23).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate has a molecular weight of 335.32 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate is sourced from PubChem (CID 23791724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).