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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Related Compounds

(2,4-Dichloro-3-phenylquinolin-6-yl)-phenyl-pyridin-3-ylmethanol
CID 117869774
(2,4-Dichloro-3-phenylquinolin-6-yl)-phenyl-pyridin-4-ylmethanol
CID 117868837
US10201546, Example 19
CID 118022497
1-(6,8-Dimethylquinolin-3-yl)-2-piperidin-2-ylethanol
CID 90669679
1-(4-Chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol
CID 90669704
1-(4-Chloro-6,8-dimethylquinolin-3-yl)-2-(dibutylamino)ethanol
CID 90669707
4-[(2-Chloro-4-pyridinyl)methylamino]-8-cyclopropyl-3-(hydroxymethyl)quinoline-6-carbonitrile
CID 172439724
8-Methyl-2-phenylquinoline-6-alpha-pyridylmethanol
CID 629832
(4-Chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol
CID 74221684
6-[(3-Chlorophenyl)-hydroxy-[2-(trifluoromethyl)pyridin-4-yl]methyl]-3-phenylquinoline-2-carbonitrile
CID 74222547
[4-(2,4-Dichloro-3-phenylquinolin-6-yl)-2-(4-fluorophenyl)-3-pyridinyl]methanol
CID 90100293
[4-[2-Chloro-4-(dimethylamino)-3-phenylquinolin-6-yl]-2-(4-fluorophenyl)-3-pyridinyl]methanol
CID 117868882

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).