ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate

C12H10N2O3 — CID 14112855

IUPACethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1noc2ccccc12
InChIInChI=1S/C12H10N2O3/c1-2-16-12(15)9(7-13)11-8-5-3-4-6-10(8)17-14-11/h3-6,9H,2H2,1H3
InChIKeyOSVPSIJMOQPDME-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.00
Rot. Bonds3

About ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate

ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate (PubChem CID 14112855) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate
PubChem CID14112855
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Nameethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1noc2ccccc12
InChIInChI=1S/C12H10N2O3/c1-2-16-12(15)9(7-13)11-8-5-3-4-6-10(8)17-14-11/h3-6,9H,2H2,1H3
InChIKeyOSVPSIJMOQPDME-UHFFFAOYSA-N
XLogP2.00
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
benzyl 2-(1,2-benzoxazol-3-yl)propanoate
CID 134527830
3-amino-2-(1,2-benzoxazol-3-yl)propanoic acid
CID 82396094
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
CID 124572510
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate
CID 15983624
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate
CID 23959481
ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate
CID 915183
1-(1,2-benzoxazol-3-yl)ethanesulfinamide
CID 166937430
ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate
CID 12915491

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate?
The IUPAC name of ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate (CID 14112855) is ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate.
What is the SMILES notation for ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate?
The canonical SMILES for ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate is CCOC(=O)C(C#N)c1noc2ccccc12.
What is the InChIKey of ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate?
The InChIKey is OSVPSIJMOQPDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-2-16-12(15)9(7-13)11-8-5-3-4-6-10(8)17-14-11/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate?
ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate has a molecular weight of 230.22 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate is sourced from PubChem (CID 14112855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).