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

C14H14N2O3 — CID 54342024

IUPACethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate
SMILESCCOC(=O)C(C#N)(CC)c1nc2ccccc2o1
InChIInChI=1S/C14H14N2O3/c1-3-14(9-15,13(17)18-4-2)12-16-10-7-5-6-8-11(10)19-12/h5-8H,3-4H2,1-2H3
InChIKeyTZQFNZPDMBSZCH-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.56
Rot. Bonds4

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

ethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate (PubChem CID 54342024) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate
PubChem CID54342024
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Nameethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate
SMILESCCOC(=O)C(C#N)(CC)c1nc2ccccc2o1
InChIInChI=1S/C14H14N2O3/c1-3-14(9-15,13(17)18-4-2)12-16-10-7-5-6-8-11(10)19-12/h5-8H,3-4H2,1-2H3
InChIKeyTZQFNZPDMBSZCH-UHFFFAOYSA-N
XLogP2.56
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylpentan-3-yl)-1,3-benzoxazole
CID 70835474
ethyl 4-bromo-2-cyano-2-phenylbutanoate
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ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429
ethyl 2-cyano-2-(phenanthridin-6-ylmethyl)butanoate
CID 175302666
diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate
CID 12529566
ethyl 2-cyano-2-phenylhex-4-ynoate
CID 24808232
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
2-(2-methylpentan-2-yl)-1,3-benzoxazole
CID 139407128
ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
CID 117065662
ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate
CID 2887367
triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate
CID 134846713
nitroso 2-(1,3-benzoxazol-2-yl)-2-(diaminomethylideneamino)decanoate
CID 174456242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate?
The IUPAC name of ethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate (CID 54342024) is ethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate.
What is the SMILES notation for ethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate?
The canonical SMILES for ethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate is CCOC(=O)C(C#N)(CC)c1nc2ccccc2o1.
What is the InChIKey of ethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate?
The InChIKey is TZQFNZPDMBSZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-3-14(9-15,13(17)18-4-2)12-16-10-7-5-6-8-11(10)19-12/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate?
ethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate has a molecular weight of 258.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzoxazol-2-yl)-2-cyanobutanoate is sourced from PubChem (CID 54342024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).