(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate

C12H13NO4 — CID 67835609

IUPAC(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate
SMILESCC1(C)CC(=O)Nc2ccc(OC(=O)O)cc21
InChIInChI=1S/C12H13NO4/c1-12(2)6-10(14)13-9-4-3-7(5-8(9)12)17-11(15)16/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyGQJXJCGTCBMWCG-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.36
Rot. Bonds1

About (4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate

(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate (PubChem CID 67835609) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate
PubChem CID67835609
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate
SMILESCC1(C)CC(=O)Nc2ccc(OC(=O)O)cc21
InChIInChI=1S/C12H13NO4/c1-12(2)6-10(14)13-9-4-3-7(5-8(9)12)17-11(15)16/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyGQJXJCGTCBMWCG-UHFFFAOYSA-N
XLogP2.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Hydroxy-3,4-dihydro-2(1H)-quinolinone
CID 2774040
6-Methoxy-1,2,3,4-tetrahydroquinolin-2-one
CID 10888467
6-(3-phenylpropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 72191362
6-(Benzyloxy)-3,4-dihydroquinolin-2(1H)-one
CID 44565882
6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one
CID 86342357
2-Methoxy-6(5H)-phenanthridinone
CID 614496
(4-methyl-3-octyl-2-oxo-1H-quinolin-6-yl) acetate
CID 57391809
(3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate
CID 57398786
(3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate
CID 57403997
6-(2-phenylethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 72191056
3,3-Dibenzyl-4-hydroxy-6-methoxy-1,4-dihydroquinolin-2-one
CID 90677364
6-Hexyloxy-3,4-dihydro-2(1h)-quinolinone
CID 13109818

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate?
The IUPAC name of (4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate (CID 67835609) is (4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate.
What is the SMILES notation for (4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate?
The canonical SMILES for (4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate is CC1(C)CC(=O)Nc2ccc(OC(=O)O)cc21.
What is the InChIKey of (4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate?
The InChIKey is GQJXJCGTCBMWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-12(2)6-10(14)13-9-4-3-7(5-8(9)12)17-11(15)16/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of (4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate?
(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate has a molecular weight of 235.24 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate is sourced from PubChem (CID 67835609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).