2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile

C15H15N3O — CID 15353358

IUPAC2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc2c(c1)CCCN2CCO
InChIInChI=1S/C15H15N3O/c16-10-13(11-17)8-12-3-4-15-14(9-12)2-1-5-18(15)6-7-19/h3-4,8-9,19H,1-2,5-7H2
InChIKeyRGUQKVWEEHYKMS-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.86
Rot. Bonds3

About 2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile

2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile (PubChem CID 15353358) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile
PubChem CID15353358
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc2c(c1)CCCN2CCO
InChIInChI=1S/C15H15N3O/c16-10-13(11-17)8-12-3-4-15-14(9-12)2-1-5-18(15)6-7-19/h3-4,8-9,19H,1-2,5-7H2
InChIKeyRGUQKVWEEHYKMS-UHFFFAOYSA-N
XLogP1.86
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile (CID 15353358) is 2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc2c(c1)CCCN2CCO.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile?
The InChIKey is RGUQKVWEEHYKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c16-10-13(11-17)8-12-3-4-15-14(9-12)2-1-5-18(15)6-7-19/h3-4,8-9,19H,1-2,5-7H2.
What are the key properties of 2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile?
2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile has a molecular weight of 253.30 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]propanedinitrile is sourced from PubChem (CID 15353358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).