(7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate

C14H10ClNO6 — CID 13131775

IUPAC(7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate
SMILESCC(=O)Oc1cc2[nH]cc(C(=O)Cl)c(=O)c2cc1OC(C)=O
InChIInChI=1S/C14H10ClNO6/c1-6(17)21-11-3-8-10(4-12(11)22-7(2)18)16-5-9(13(8)19)14(15)20/h3-5H,1-2H3,(H,16,19)
InChIKeyOFCDVIPEADHQKB-UHFFFAOYSA-N
MW323.69 g/mol
LogP1.76
Rot. Bonds3

About (7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate

(7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate (PubChem CID 13131775) has the molecular formula C14H10ClNO6 and a molecular weight of 323.69 g/mol. Its IUPAC name is (7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate.

Molecular Properties

Compound Name(7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate
PubChem CID13131775
Molecular FormulaC14H10ClNO6
Molecular Weight323.69 g/mol
Exact Mass323.02
IUPAC Name(7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate
SMILESCC(=O)Oc1cc2[nH]cc(C(=O)Cl)c(=O)c2cc1OC(C)=O
InChIInChI=1S/C14H10ClNO6/c1-6(17)21-11-3-8-10(4-12(11)22-7(2)18)16-5-9(13(8)19)14(15)20/h3-5H,1-2H3,(H,16,19)
InChIKeyOFCDVIPEADHQKB-UHFFFAOYSA-N
XLogP1.76
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172818183
7-chloro-4-oxo-1H-quinoline-3-carbonyl chloride
CID 54380984
6-bromo-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172682995
6,7-diethoxy-4-oxo-1H-quinoline-3-carbohydrazide
CID 50877325
6,7-dimethoxy-3-(4-methoxybenzoyl)-1H-quinolin-4-one
CID 53337333
(2-acetyloxy-4-bromo-5-carbonochloridoylphenyl) acetate
CID 15173675
5,6-dimethyl-1H-indole-3-carbonyl chloride
CID 45081910
2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone
CID 907553
6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1H-quinoline-3-carboxylic acid
CID 118451648
ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 78358217
4-methoxy-6-oxo-1H-pyridine-3-carbonyl chloride
CID 45081639
3-(2-benzylbenzoyl)-6,7-dimethoxy-1H-quinolin-4-one
CID 166439485

Frequently Asked Questions

What is the IUPAC name of (7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate?
The IUPAC name of (7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate (CID 13131775) is (7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate.
What is the SMILES notation for (7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate?
The canonical SMILES for (7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate is CC(=O)Oc1cc2[nH]cc(C(=O)Cl)c(=O)c2cc1OC(C)=O.
What is the InChIKey of (7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate?
The InChIKey is OFCDVIPEADHQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO6/c1-6(17)21-11-3-8-10(4-12(11)22-7(2)18)16-5-9(13(8)19)14(15)20/h3-5H,1-2H3,(H,16,19).
What are the key properties of (7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate?
(7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate has a molecular weight of 323.69 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-3-carbonochloridoyl-4-oxo-1H-quinolin-6-yl) acetate is sourced from PubChem (CID 13131775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).