[2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

C18H13N3O4 — CID 8982625

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESN#Cc1ccccc1NC(=O)COC(=O)Cc1noc2ccccc12
InChIInChI=1S/C18H13N3O4/c19-10-12-5-1-3-7-14(12)20-17(22)11-24-18(23)9-15-13-6-2-4-8-16(13)25-21-15/h1-8H,9,11H2,(H,20,22)
InChIKeyPWSNPWKVTIXOJG-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.42
Rot. Bonds5

About [2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

[2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 8982625) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID8982625
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESN#Cc1ccccc1NC(=O)COC(=O)Cc1noc2ccccc12
InChIInChI=1S/C18H13N3O4/c19-10-12-5-1-3-7-14(12)20-17(22)11-24-18(23)9-15-13-6-2-4-8-16(13)25-21-15/h1-8H,9,11H2,(H,20,22)
InChIKeyPWSNPWKVTIXOJG-UHFFFAOYSA-N
XLogP2.42
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982841
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251491
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985766
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 9473469
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982857
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982853
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982570
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982732
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985731
[2-(2-cyanoanilino)-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8525492
[2-(2-cyanoanilino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2126246

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (CID 8982625) is [2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is N#Cc1ccccc1NC(=O)COC(=O)Cc1noc2ccccc12.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is PWSNPWKVTIXOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c19-10-12-5-1-3-7-14(12)20-17(22)11-24-18(23)9-15-13-6-2-4-8-16(13)25-21-15/h1-8H,9,11H2,(H,20,22).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 335.32 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8982625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).