2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid

C19H15NO7 — CID 174724363

IUPAC2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.O=C(O)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C10H7NO3.C9H8O4/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-5H,(H,11,12)(H,13,14);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyOQVBZTPQMLFKSH-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.62
Rot. Bonds3

About 2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid

2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid (PubChem CID 174724363) has the molecular formula C19H15NO7 and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid
PubChem CID174724363
Molecular FormulaC19H15NO7
Molecular Weight369.33 g/mol
Exact Mass369.08
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.O=C(O)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C10H7NO3.C9H8O4/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-5H,(H,11,12)(H,13,14);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyOQVBZTPQMLFKSH-UHFFFAOYSA-N
XLogP2.62
TPSA144.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 174390462
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CID 84684368
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CID 115063502
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CID 174493325
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CID 174422284
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one
CID 174507972
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene
CID 174567019
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CID 174256313

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid (CID 174724363) is 2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid is Cc1c(C(=O)O)cccc1C(=O)O.O=C(O)c1c[nH]c(=O)c2ccccc12.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid?
The InChIKey is OQVBZTPQMLFKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3.C9H8O4/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1-5H,(H,11,12)(H,13,14);2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid?
2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid has a molecular weight of 369.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 174724363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).