methyl (2R)-2-(2,2-dicyanoethenylamino)propanoate

C8H9N3O2 — CID 127011767

IUPACmethyl (2R)-2-(2,2-dicyanoethenylamino)propanoate
SMILESCOC(=O)[C@@H](C)NC=C(C#N)C#N
InChIInChI=1S/C8H9N3O2/c1-6(8(12)13-2)11-5-7(3-9)4-10/h5-6,11H,1-2H3/t6-/m1/s1
InChIKeyWHNLCMPRSOKYDF-ZCFIWIBFSA-N
MW179.18 g/mol
LogP0.07
Rot. Bonds3

About methyl (2R)-2-(2,2-dicyanoethenylamino)propanoate

methyl (2R)-2-(2,2-dicyanoethenylamino)propanoate (PubChem CID 127011767) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is methyl (2R)-2-(2,2-dicyanoethenylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(2,2-dicyanoethenylamino)propanoate
PubChem CID127011767
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Namemethyl (2R)-2-(2,2-dicyanoethenylamino)propanoate
SMILESCOC(=O)[C@@H](C)NC=C(C#N)C#N
InChIInChI=1S/C8H9N3O2/c1-6(8(12)13-2)11-5-7(3-9)4-10/h5-6,11H,1-2H3/t6-/m1/s1
InChIKeyWHNLCMPRSOKYDF-ZCFIWIBFSA-N
XLogP0.07
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2,2-dicyanoethenylamino)propanoate?
The IUPAC name of methyl (2R)-2-(2,2-dicyanoethenylamino)propanoate (CID 127011767) is methyl (2R)-2-(2,2-dicyanoethenylamino)propanoate.
What is the SMILES notation for methyl (2R)-2-(2,2-dicyanoethenylamino)propanoate?
The canonical SMILES for methyl (2R)-2-(2,2-dicyanoethenylamino)propanoate is COC(=O)[C@@H](C)NC=C(C#N)C#N.
What is the InChIKey of methyl (2R)-2-(2,2-dicyanoethenylamino)propanoate?
The InChIKey is WHNLCMPRSOKYDF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-6(8(12)13-2)11-5-7(3-9)4-10/h5-6,11H,1-2H3/t6-/m1/s1.
What are the key properties of methyl (2R)-2-(2,2-dicyanoethenylamino)propanoate?
methyl (2R)-2-(2,2-dicyanoethenylamino)propanoate has a molecular weight of 179.18 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(2,2-dicyanoethenylamino)propanoate is sourced from PubChem (CID 127011767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).