6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid

C14H13NO4 — CID 82366705

IUPAC6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid
SMILESCC(=O)Cn1c(C(=O)O)cc2cc(C)ccc2c1=O
InChIInChI=1S/C14H13NO4/c1-8-3-4-11-10(5-8)6-12(14(18)19)15(13(11)17)7-9(2)16/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyGADNMMMNUODNDG-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.60
Rot. Bonds3

About 6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid

6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid (PubChem CID 82366705) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid
PubChem CID82366705
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid
SMILESCC(=O)Cn1c(C(=O)O)cc2cc(C)ccc2c1=O
InChIInChI=1S/C14H13NO4/c1-8-3-4-11-10(5-8)6-12(14(18)19)15(13(11)17)7-9(2)16/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyGADNMMMNUODNDG-UHFFFAOYSA-N
XLogP1.60
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid
CID 82366688
2-(methoxymethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid
CID 82366704
2-chloro-7-methyl-3-(2-oxopropyl)quinazolin-4-one
CID 117264191
2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid
CID 82366655
2,6-dimethyl-1-oxoisoquinoline-3-carboxamide
CID 173096612
4,7-dimethoxy-1-(2-oxopropyl)indole-2-carboxylic acid
CID 11196672
5-methyl-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid
CID 83968374
6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one
CID 10449864
2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid
CID 164906831
5-methyl-1-[(6-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid
CID 175952664
7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid
CID 172904081
2-chloro-6-hydroxy-3-(2-oxopropyl)quinazolin-4-one
CID 117263866

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid?
The IUPAC name of 6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid (CID 82366705) is 6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid is CC(=O)Cn1c(C(=O)O)cc2cc(C)ccc2c1=O.
What is the InChIKey of 6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid?
The InChIKey is GADNMMMNUODNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-8-3-4-11-10(5-8)6-12(14(18)19)15(13(11)17)7-9(2)16/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of 6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid?
6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 82366705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).