8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid

C16H13NO5 — CID 87764780

IUPAC8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cc3cc(=O)[nH]cc3c2cc1OC
InChIInChI=1S/C16H13NO5/c1-21-13-5-9-10(6-14(13)22-2)12-7-17-15(18)4-8(12)3-11(9)16(19)20/h3-7H,1-2H3,(H,17,18)(H,19,20)
InChIKeyGFXPPWLBIMFDDO-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.40
Rot. Bonds3

About 8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid

8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid (PubChem CID 87764780) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
PubChem CID87764780
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cc3cc(=O)[nH]cc3c2cc1OC
InChIInChI=1S/C16H13NO5/c1-21-13-5-9-10(6-14(13)22-2)12-7-17-15(18)4-8(12)3-11(9)16(19)20/h3-7H,1-2H3,(H,17,18)(H,19,20)
InChIKeyGFXPPWLBIMFDDO-UHFFFAOYSA-N
XLogP2.40
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid
CID 141397610
5-(2,4-dimethoxyphenyl)-2-oxo-1H-pyridine-4-carboxylic acid
CID 53223742
4-methoxy-6-oxo-1H-pyridine-3-carbonyl chloride
CID 45081639
6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 22649364
piperidin-1-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone
CID 66561042
5-(4-fluoro-3-methoxyphenyl)-2-oxo-1H-pyridine-4-carboxylic acid
CID 53223404
9-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
CID 87766066
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
4-methoxy-5-nitro-1H-pyridin-2-one
CID 26370134
9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
CID 87765169
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157
5-methoxynaphthalene-2,3-dicarboxylic acid
CID 10467078

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
The IUPAC name of 8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid (CID 87764780) is 8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
The canonical SMILES for 8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid is COc1cc2c(C(=O)O)cc3cc(=O)[nH]cc3c2cc1OC.
What is the InChIKey of 8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
The InChIKey is GFXPPWLBIMFDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-21-13-5-9-10(6-14(13)22-2)12-7-17-15(18)4-8(12)3-11(9)16(19)20/h3-7H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid?
8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid has a molecular weight of 299.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 87764780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).