2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile

C13H13N3O — CID 168545003

IUPAC2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile
SMILESCC(C)c1cc(NC=C(C#N)C#N)ccc1O
InChIInChI=1S/C13H13N3O/c1-9(2)12-5-11(3-4-13(12)17)16-8-10(6-14)7-15/h3-5,8-9,16-17H,1-2H3
InChIKeyRLQQHJPSQKOZDB-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.86
Rot. Bonds3

About 2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile

2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile (PubChem CID 168545003) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile
PubChem CID168545003
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile
SMILESCC(C)c1cc(NC=C(C#N)C#N)ccc1O
InChIInChI=1S/C13H13N3O/c1-9(2)12-5-11(3-4-13(12)17)16-8-10(6-14)7-15/h3-5,8-9,16-17H,1-2H3
InChIKeyRLQQHJPSQKOZDB-UHFFFAOYSA-N
XLogP2.86
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile (CID 168545003) is 2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile is CC(C)c1cc(NC=C(C#N)C#N)ccc1O.
What is the InChIKey of 2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile?
The InChIKey is RLQQHJPSQKOZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-9(2)12-5-11(3-4-13(12)17)16-8-10(6-14)7-15/h3-5,8-9,16-17H,1-2H3.
What are the key properties of 2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile?
2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile has a molecular weight of 227.27 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168545003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).