[(1S)-1-cyanoethyl] 4-cyanobenzoate

C11H8N2O2 — CID 2592494

IUPAC[(1S)-1-cyanoethyl] 4-cyanobenzoate
SMILESC[C@@H](C#N)OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C11H8N2O2/c1-8(6-12)15-11(14)10-4-2-9(7-13)3-5-10/h2-5,8H,1H3/t8-/m0/s1
InChIKeyVWBPAXHZCUQDAE-QMMMGPOBSA-N
MW200.20 g/mol
LogP1.63
Rot. Bonds2

About [(1S)-1-cyanoethyl] 4-cyanobenzoate

[(1S)-1-cyanoethyl] 4-cyanobenzoate (PubChem CID 2592494) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 4-cyanobenzoate
PubChem CID2592494
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name[(1S)-1-cyanoethyl] 4-cyanobenzoate
SMILESC[C@@H](C#N)OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C11H8N2O2/c1-8(6-12)15-11(14)10-4-2-9(7-13)3-5-10/h2-5,8H,1H3/t8-/m0/s1
InChIKeyVWBPAXHZCUQDAE-QMMMGPOBSA-N
XLogP1.63
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
3-propanoyloxybutan-2-yl 4-cyanobenzoate
CID 54359860
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate
CID 46810093
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 47003938
octan-2-yl 4-cyanobenzoate
CID 582576
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 4030036
[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate
CID 2103856
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018489
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 3976033
1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate
CID 16501215

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 4-cyanobenzoate?
The IUPAC name of [(1S)-1-cyanoethyl] 4-cyanobenzoate (CID 2592494) is [(1S)-1-cyanoethyl] 4-cyanobenzoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 4-cyanobenzoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 4-cyanobenzoate is C[C@@H](C#N)OC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [(1S)-1-cyanoethyl] 4-cyanobenzoate?
The InChIKey is VWBPAXHZCUQDAE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-8(6-12)15-11(14)10-4-2-9(7-13)3-5-10/h2-5,8H,1H3/t8-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 4-cyanobenzoate?
[(1S)-1-cyanoethyl] 4-cyanobenzoate has a molecular weight of 200.20 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2592494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).