ethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate

C11H11N4O3- — CID 7310631

IUPACethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2nnn[n-]2)cc1
InChIInChI=1S/C11H11N4O3/c1-2-17-10(16)7-18-9-5-3-8(4-6-9)11-12-14-15-13-11/h3-6H,2,7H2,1H3/q-1
InChIKeyYWOVZCGYPLIBMI-UHFFFAOYSA-N
MW247.23 g/mol
LogP0.44
Rot. Bonds5

About ethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate

ethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate (PubChem CID 7310631) has the molecular formula C11H11N4O3- and a molecular weight of 247.23 g/mol. Its IUPAC name is ethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate
PubChem CID7310631
Molecular FormulaC11H11N4O3-
Molecular Weight247.23 g/mol
Exact Mass247.08
IUPAC Nameethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2nnn[n-]2)cc1
InChIInChI=1S/C11H11N4O3/c1-2-17-10(16)7-18-9-5-3-8(4-6-9)11-12-14-15-13-11/h3-6H,2,7H2,1H3/q-1
InChIKeyYWOVZCGYPLIBMI-UHFFFAOYSA-N
XLogP0.44
TPSA88.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 2-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]acetate
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CID 174475566
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ethyl 2-[6-(1,3-oxazol-2-yl)naphthalen-2-yl]oxyacetate
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ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate (CID 7310631) is ethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate is CCOC(=O)COc1ccc(-c2nnn[n-]2)cc1.
What is the InChIKey of ethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate?
The InChIKey is YWOVZCGYPLIBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N4O3/c1-2-17-10(16)7-18-9-5-3-8(4-6-9)11-12-14-15-13-11/h3-6H,2,7H2,1H3/q-1.
What are the key properties of ethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate?
ethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate has a molecular weight of 247.23 g/mol, XLogP of 0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate is sourced from PubChem (CID 7310631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).