2,2-dimethoxy-1-quinolin-6-ylethanone

C13H13NO3 — CID 81221029

IUPAC2,2-dimethoxy-1-quinolin-6-ylethanone
SMILESCOC(OC)C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C13H13NO3/c1-16-13(17-2)12(15)10-5-6-11-9(8-10)4-3-7-14-11/h3-8,13H,1-2H3
InChIKeyVSZGMYWQCNXVGD-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.04
Rot. Bonds4

About 2,2-dimethoxy-1-quinolin-6-ylethanone

2,2-dimethoxy-1-quinolin-6-ylethanone (PubChem CID 81221029) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2,2-dimethoxy-1-quinolin-6-ylethanone.

Molecular Properties

Compound Name2,2-dimethoxy-1-quinolin-6-ylethanone
PubChem CID81221029
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2,2-dimethoxy-1-quinolin-6-ylethanone
SMILESCOC(OC)C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C13H13NO3/c1-16-13(17-2)12(15)10-5-6-11-9(8-10)4-3-7-14-11/h3-8,13H,1-2H3
InChIKeyVSZGMYWQCNXVGD-UHFFFAOYSA-N
XLogP2.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;quinoline-6-carboxylic acid
CID 91364452
methyl 2-methyl-4-oxo-4-quinolin-6-ylbutanoate
CID 63968055
2-amino-2-(1-methylpyrazol-4-yl)-1-quinolin-6-ylethanone
CID 116604933
(5-fluoro-2-methoxyphenyl)-quinolin-6-ylmethanone
CID 78917671
1-(6-methoxy-2-pyridinyl)-2-quinolin-6-ylethane-1,2-dione
CID 59869037
(3-fluoro-4-methoxyphenyl)-quinolin-6-ylmethanone
CID 62850433
2,2,2-trifluoro-1-quinolin-6-ylethanone
CID 66466769
N-[(2,6-dimethoxyphenyl)methyl]quinoline-6-carboxamide
CID 59192099
2-(methylamino)-1-quinolin-6-ylethanone
CID 84669481
(3-methyl-2-pyridinyl)-quinolin-6-ylmethanone
CID 81220326
methyl 5-(quinoline-6-carbonyl)furan-2-carboxylate
CID 106946573
2-(propan-2-ylamino)-1-quinolin-6-ylethanone
CID 116554909

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1-quinolin-6-ylethanone?
The IUPAC name of 2,2-dimethoxy-1-quinolin-6-ylethanone (CID 81221029) is 2,2-dimethoxy-1-quinolin-6-ylethanone.
What is the SMILES notation for 2,2-dimethoxy-1-quinolin-6-ylethanone?
The canonical SMILES for 2,2-dimethoxy-1-quinolin-6-ylethanone is COC(OC)C(=O)c1ccc2ncccc2c1.
What is the InChIKey of 2,2-dimethoxy-1-quinolin-6-ylethanone?
The InChIKey is VSZGMYWQCNXVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-16-13(17-2)12(15)10-5-6-11-9(8-10)4-3-7-14-11/h3-8,13H,1-2H3.
What are the key properties of 2,2-dimethoxy-1-quinolin-6-ylethanone?
2,2-dimethoxy-1-quinolin-6-ylethanone has a molecular weight of 231.25 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1-quinolin-6-ylethanone is sourced from PubChem (CID 81221029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).