(4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate

C13H9ClN2O3 — CID 59164220

IUPAC(4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate
SMILESCOc1cc2ncc(C#N)c(Cl)c2cc1OC(C)=O
InChIInChI=1S/C13H9ClN2O3/c1-7(17)19-12-3-9-10(4-11(12)18-2)16-6-8(5-15)13(9)14/h3-4,6H,1-2H3
InChIKeyXBLOCZDFWOFBNT-UHFFFAOYSA-N
MW276.68 g/mol
LogP2.69
Rot. Bonds2

About (4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate

(4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate (PubChem CID 59164220) has the molecular formula C13H9ClN2O3 and a molecular weight of 276.68 g/mol. Its IUPAC name is (4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate.

Molecular Properties

Compound Name(4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate
PubChem CID59164220
Molecular FormulaC13H9ClN2O3
Molecular Weight276.68 g/mol
Exact Mass276.03
IUPAC Name(4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate
SMILESCOc1cc2ncc(C#N)c(Cl)c2cc1OC(C)=O
InChIInChI=1S/C13H9ClN2O3/c1-7(17)19-12-3-9-10(4-11(12)18-2)16-6-8(5-15)13(9)14/h3-4,6H,1-2H3
InChIKeyXBLOCZDFWOFBNT-UHFFFAOYSA-N
XLogP2.69
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate
CID 141337524
(4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate
CID 136614427
4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile
CID 11727096
4-chloro-6,7-diethoxyquinoline-3-carbonitrile
CID 10778872
4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile
CID 141337550
(4-chloro-7-methoxyquinazolin-6-yl) acetate;hydrochloride
CID 22022159
4-(dimethylamino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 11666049
methyl 4-chloro-6,7-dimethoxyquinoline-3-carboxylate
CID 102614410
4-chloro-6,7-dihydroxyquinoline-3-carbonitrile
CID 135742179
(5-bromo-4-cyano-2-methoxyphenyl) acetate
CID 4173681
1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile
CID 87574214
4-(2,3-dichloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328902

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate?
The IUPAC name of (4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate (CID 59164220) is (4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate.
What is the SMILES notation for (4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate?
The canonical SMILES for (4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate is COc1cc2ncc(C#N)c(Cl)c2cc1OC(C)=O.
What is the InChIKey of (4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate?
The InChIKey is XBLOCZDFWOFBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3/c1-7(17)19-12-3-9-10(4-11(12)18-2)16-6-8(5-15)13(9)14/h3-4,6H,1-2H3.
What are the key properties of (4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate?
(4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate has a molecular weight of 276.68 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-cyano-7-methoxyquinolin-6-yl) acetate is sourced from PubChem (CID 59164220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).