4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile

C14H12Cl2N2O — CID 141337550

IUPAC4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Cl)c(C#N)cnc2cc1CCCCl
InChIInChI=1S/C14H12Cl2N2O/c1-19-13-6-11-12(5-9(13)3-2-4-15)18-8-10(7-17)14(11)16/h5-6,8H,2-4H2,1H3
InChIKeyPULSQHLZHNAZAH-UHFFFAOYSA-N
MW295.17 g/mol
LogP3.94
Rot. Bonds4

About 4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile

4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile (PubChem CID 141337550) has the molecular formula C14H12Cl2N2O and a molecular weight of 295.17 g/mol. Its IUPAC name is 4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile
PubChem CID141337550
Molecular FormulaC14H12Cl2N2O
Molecular Weight295.17 g/mol
Exact Mass294.03
IUPAC Name4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Cl)c(C#N)cnc2cc1CCCCl
InChIInChI=1S/C14H12Cl2N2O/c1-19-13-6-11-12(5-9(13)3-2-4-15)18-8-10(7-17)14(11)16/h5-6,8H,2-4H2,1H3
InChIKeyPULSQHLZHNAZAH-UHFFFAOYSA-N
XLogP3.94
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile
CID 11727096
4-chloro-6,7-diethoxyquinoline-3-carbonitrile
CID 10778872
(4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate
CID 59164220
(4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate
CID 141337524
4-chloro-6,7-dihydroxyquinoline-3-carbonitrile
CID 135742179
(4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate
CID 136614427
6-chloro-4-(ethylamino)-7-methoxyquinoline-3-carbonitrile
CID 107623067
1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile
CID 87574214
4,8-dichloro-7-methoxyquinoline-3-carbonitrile
CID 12559432
4-chloro-7-ethoxy-6-(1-hydroxyethylamino)quinoline-3-carbonitrile
CID 143338014
4-chloro-3-(3-chloropropyl)-6-methoxyquinoline
CID 89139556
4-(4-aminobutylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824049

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile (CID 141337550) is 4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile is COc1cc2c(Cl)c(C#N)cnc2cc1CCCCl.
What is the InChIKey of 4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile?
The InChIKey is PULSQHLZHNAZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O/c1-19-13-6-11-12(5-9(13)3-2-4-15)18-8-10(7-17)14(11)16/h5-6,8H,2-4H2,1H3.
What are the key properties of 4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile?
4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile has a molecular weight of 295.17 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 141337550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).