3-benzoyloxyisoquinoline-1-carboxylic acid

Name: 3-benzoyloxyisoquinoline-1-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₁₁NO₄ — CID 151013218

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-benzoyloxyisoquinoline-1-carboxylic acid
PubChem CID	151013218
Molecular Formula	C₁₇H₁₁NO₄
Molecular Weight	293.28 g/mol
Exact Mass	293.07
IUPAC Name	3-benzoyloxyisoquinoline-1-carboxylic acid
SMILES	O=C(Oc1cc2ccccc2c(C(=O)O)n1)c1ccccc1
InChI	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)
InChIKey	LWNOLAHGJZQEAP-UHFFFAOYSA-N
XLogP	3.15
TPSA	76.49 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.28
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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).

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Sources

PubChem CID 151013218 — identifiers, structure, computed properties (public domain)

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