(3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate

C14H15NO3 — CID 46907086

IUPAC(3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate
SMILESCCc1c(C)c2ccc(OC(C)=O)cc2[nH]c1=O
InChIInChI=1S/C14H15NO3/c1-4-11-8(2)12-6-5-10(18-9(3)16)7-13(12)15-14(11)17/h5-7H,4H2,1-3H3,(H,15,17)
InChIKeyPZGDNMKTWADKTD-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.32
Rot. Bonds2

About (3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate

(3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate (PubChem CID 46907086) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate.

Molecular Properties

Compound Name(3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate
PubChem CID46907086
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate
SMILESCCc1c(C)c2ccc(OC(C)=O)cc2[nH]c1=O
InChIInChI=1S/C14H15NO3/c1-4-11-8(2)12-6-5-10(18-9(3)16)7-13(12)15-14(11)17/h5-7H,4H2,1-3H3,(H,15,17)
InChIKeyPZGDNMKTWADKTD-UHFFFAOYSA-N
XLogP2.32
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate?
The IUPAC name of (3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate (CID 46907086) is (3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate.
What is the SMILES notation for (3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate?
The canonical SMILES for (3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate is CCc1c(C)c2ccc(OC(C)=O)cc2[nH]c1=O.
What is the InChIKey of (3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate?
The InChIKey is PZGDNMKTWADKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-11-8(2)12-6-5-10(18-9(3)16)7-13(12)15-14(11)17/h5-7H,4H2,1-3H3,(H,15,17).
What are the key properties of (3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate?
(3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate has a molecular weight of 245.28 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate is sourced from PubChem (CID 46907086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).