2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile

C12H13N3O — CID 78939225

IUPAC2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile
SMILESC[C@@H](O)c1ccccc1N(CC#N)CC#N
InChIInChI=1S/C12H13N3O/c1-10(16)11-4-2-3-5-12(11)15(8-6-13)9-7-14/h2-5,10,16H,8-9H2,1H3/t10-/m1/s1
InChIKeyRJEUEZZVRXSJSV-SNVBAGLBSA-N
MW215.26 g/mol
LogP1.59
Rot. Bonds4

About 2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile

2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile (PubChem CID 78939225) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile.

Molecular Properties

Compound Name2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile
PubChem CID78939225
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile
SMILESC[C@@H](O)c1ccccc1N(CC#N)CC#N
InChIInChI=1S/C12H13N3O/c1-10(16)11-4-2-3-5-12(11)15(8-6-13)9-7-14/h2-5,10,16H,8-9H2,1H3/t10-/m1/s1
InChIKeyRJEUEZZVRXSJSV-SNVBAGLBSA-N
XLogP1.59
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile?
The IUPAC name of 2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile (CID 78939225) is 2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile.
What is the SMILES notation for 2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile?
The canonical SMILES for 2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile is C[C@@H](O)c1ccccc1N(CC#N)CC#N.
What is the InChIKey of 2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile?
The InChIKey is RJEUEZZVRXSJSV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13N3O/c1-10(16)11-4-2-3-5-12(11)15(8-6-13)9-7-14/h2-5,10,16H,8-9H2,1H3/t10-/m1/s1.
What are the key properties of 2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile?
2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(cyanomethyl)-2-[(1R)-1-hydroxyethyl]anilino]acetonitrile is sourced from PubChem (CID 78939225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).