3-benzoyloxyisoquinoline-1-carboxylic acid

C17H11NO4 — CID 151013218

IUPAC3-benzoyloxyisoquinoline-1-carboxylic acid
SMILESO=C(Oc1cc2ccccc2c(C(=O)O)n1)c1ccccc1
InChIInChI=1S/C17H11NO4/c19-16(20)15-13-9-5-4-8-12(13)10-14(18-15)22-17(21)11-6-2-1-3-7-11/h1-10H,(H,19,20)
InChIKeyLWNOLAHGJZQEAP-UHFFFAOYSA-N
MW293.28 g/mol
LogP3.15
Rot. Bonds3

About 3-benzoyloxyisoquinoline-1-carboxylic acid

3-benzoyloxyisoquinoline-1-carboxylic acid (PubChem CID 151013218) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-benzoyloxyisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name3-benzoyloxyisoquinoline-1-carboxylic acid
PubChem CID151013218
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name3-benzoyloxyisoquinoline-1-carboxylic acid
SMILESO=C(Oc1cc2ccccc2c(C(=O)O)n1)c1ccccc1
InChIInChI=1S/C17H11NO4/c19-16(20)15-13-9-5-4-8-12(13)10-14(18-15)22-17(21)11-6-2-1-3-7-11/h1-10H,(H,19,20)
InChIKeyLWNOLAHGJZQEAP-UHFFFAOYSA-N
XLogP3.15
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenylisoquinoline-1-carboxylic acid
CID 13336383
(6-oxo-2-phenyl-1,3-thiazin-4-yl) benzoate
CID 3056284
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 141440230
thieno[2,3-b]pyridin-2-yl benzoate
CID 167343123
(4,6-dimethylpyrimidin-2-yl) benzoate
CID 835169
(2-benzoyloxy-1,2-dinaphthalen-2-ylethenyl) benzoate
CID 134263039
(2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate
CID 134110592
1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid
CID 53302301
CID 162308474
CID 162308474
benzoyl benzoate;methylperoxymethane
CID 88758305
(2-methyl-1-phenylanthracen-9-yl) benzoate
CID 132544904
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl) benzoate
CID 134087021

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxyisoquinoline-1-carboxylic acid?
The IUPAC name of 3-benzoyloxyisoquinoline-1-carboxylic acid (CID 151013218) is 3-benzoyloxyisoquinoline-1-carboxylic acid.
What is the SMILES notation for 3-benzoyloxyisoquinoline-1-carboxylic acid?
The canonical SMILES for 3-benzoyloxyisoquinoline-1-carboxylic acid is O=C(Oc1cc2ccccc2c(C(=O)O)n1)c1ccccc1.
What is the InChIKey of 3-benzoyloxyisoquinoline-1-carboxylic acid?
The InChIKey is LWNOLAHGJZQEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c19-16(20)15-13-9-5-4-8-12(13)10-14(18-15)22-17(21)11-6-2-1-3-7-11/h1-10H,(H,19,20).
What are the key properties of 3-benzoyloxyisoquinoline-1-carboxylic acid?
3-benzoyloxyisoquinoline-1-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxyisoquinoline-1-carboxylic acid is sourced from PubChem (CID 151013218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).