6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile

C24H19ClN4O — CID 157272733

IUPAC6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile
SMILESCc1cnc2c(C#N)cc(CCl)cc2c1.Cc1cnc2c(C#N)cc(CO)cc2c1
InChIInChI=1S/C12H9ClN2.C12H10N2O/c1-8-2-10-3-9(5-13)4-11(6-14)12(10)15-7-8;1-8-2-10-3-9(7-15)4-11(5-13)12(10)14-6-8/h2-4,7H,5H2,1H3;2-4,6,15H,7H2,1H3
InChIKeyAYSPIUYXJUBHAZ-UHFFFAOYSA-N
MW414.90 g/mol
LogP5.06
Rot. Bonds2

About 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile

6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile (PubChem CID 157272733) has the molecular formula C24H19ClN4O and a molecular weight of 414.90 g/mol. Its IUPAC name is 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile.

Molecular Properties

Compound Name6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile
PubChem CID157272733
Molecular FormulaC24H19ClN4O
Molecular Weight414.90 g/mol
Exact Mass414.12
IUPAC Name6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile
SMILESCc1cnc2c(C#N)cc(CCl)cc2c1.Cc1cnc2c(C#N)cc(CO)cc2c1
InChIInChI=1S/C12H9ClN2.C12H10N2O/c1-8-2-10-3-9(5-13)4-11(6-14)12(10)15-7-8;1-8-2-10-3-9(7-15)4-11(5-13)12(10)14-6-8/h2-4,7H,5H2,1H3;2-4,6,15H,7H2,1H3
InChIKeyAYSPIUYXJUBHAZ-UHFFFAOYSA-N
XLogP5.06
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.90
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile?
The IUPAC name of 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile (CID 157272733) is 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile.
What is the SMILES notation for 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile?
The canonical SMILES for 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile is Cc1cnc2c(C#N)cc(CCl)cc2c1.Cc1cnc2c(C#N)cc(CO)cc2c1.
What is the InChIKey of 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile?
The InChIKey is AYSPIUYXJUBHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2.C12H10N2O/c1-8-2-10-3-9(5-13)4-11(6-14)12(10)15-7-8;1-8-2-10-3-9(7-15)4-11(5-13)12(10)14-6-8/h2-4,7H,5H2,1H3;2-4,6,15H,7H2,1H3.
What are the key properties of 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile?
6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile has a molecular weight of 414.90 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-methylquinoline-8-carbonitrile;6-(hydroxymethyl)-3-methylquinoline-8-carbonitrile is sourced from PubChem (CID 157272733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).