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

C12H7ClN2O3 — CID 136614427

IUPAC(4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate
SMILESCC(=O)Oc1cc2c(Cl)c(C#N)cnc2cc1O
InChIInChI=1S/C12H7ClN2O3/c1-6(16)18-11-2-8-9(3-10(11)17)15-5-7(4-14)12(8)13/h2-3,5,17H,1H3
InChIKeyCVIBGVNWVJPOQT-UHFFFAOYSA-N
MW262.65 g/mol
LogP2.39
Rot. Bonds1

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

(4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate (PubChem CID 136614427) has the molecular formula C12H7ClN2O3 and a molecular weight of 262.65 g/mol. Its IUPAC name is (4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate.

Molecular Properties

Compound Name(4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate
PubChem CID136614427
Molecular FormulaC12H7ClN2O3
Molecular Weight262.65 g/mol
Exact Mass262.01
IUPAC Name(4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate
SMILESCC(=O)Oc1cc2c(Cl)c(C#N)cnc2cc1O
InChIInChI=1S/C12H7ClN2O3/c1-6(16)18-11-2-8-9(3-10(11)17)15-5-7(4-14)12(8)13/h2-3,5,17H,1H3
InChIKeyCVIBGVNWVJPOQT-UHFFFAOYSA-N
XLogP2.39
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.65
LogP ≤ 52.39
H-Bond Donors ≤ 51
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) acetate
CID 59164220
4-chloro-6,7-dihydroxyquinoline-3-carbonitrile
CID 135742179
(4-chloro-3-cyano-7-methoxyquinolin-6-yl) 2,2-dimethylpropanoate
CID 141337524
4-chloro-6,7-diethoxyquinoline-3-carbonitrile
CID 10778872
4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile
CID 141337550
4-chloro-7-(4-chlorobutoxy)-6-methoxyquinoline-3-carbonitrile
CID 11727096
4-chloro-6-nitro-7-propan-2-yloxyquinoline-3-carbonitrile
CID 71425068
4-chloro-7-ethoxy-6-(1-hydroxyethylamino)quinoline-3-carbonitrile
CID 143338014
methyl 4-chloro-5-cyanothieno[2,3-b]pyridine-2-carboxylate
CID 69252041
(6-chloro-4-phenylquinolin-3-yl) acetate
CID 174381522
4-chloro-6-(diethylamino)quinoline-3-carbonitrile
CID 63180357
4-chloro-3-isocyano-7-methoxyquinolin-6-ol
CID 155636888

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate?
The IUPAC name of (4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate (CID 136614427) is (4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate.
What is the SMILES notation for (4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate?
The canonical SMILES for (4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate is CC(=O)Oc1cc2c(Cl)c(C#N)cnc2cc1O.
What is the InChIKey of (4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate?
The InChIKey is CVIBGVNWVJPOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O3/c1-6(16)18-11-2-8-9(3-10(11)17)15-5-7(4-14)12(8)13/h2-3,5,17H,1H3.
What are the key properties of (4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate?
(4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate has a molecular weight of 262.65 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-cyano-7-hydroxyquinolin-6-yl) acetate is sourced from PubChem (CID 136614427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).