7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid

C10H8ClNO3 — CID 115035223

IUPAC7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESO=C1NCC(C(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C10H8ClNO3/c11-5-1-2-6-7(3-5)9(13)12-4-8(6)10(14)15/h1-3,8H,4H2,(H,12,13)(H,14,15)
InChIKeyAKVMPQYRGZTDOP-UHFFFAOYSA-N
MW225.63 g/mol
LogP1.25
Rot. Bonds1

About 7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid

7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid (PubChem CID 115035223) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
PubChem CID115035223
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid
SMILESO=C1NCC(C(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C10H8ClNO3/c11-5-1-2-6-7(3-5)9(13)12-4-8(6)10(14)15/h1-3,8H,4H2,(H,12,13)(H,14,15)
InChIKeyAKVMPQYRGZTDOP-UHFFFAOYSA-N
XLogP1.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The IUPAC name of 7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid (CID 115035223) is 7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid is O=C1NCC(C(=O)O)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
The InChIKey is AKVMPQYRGZTDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c11-5-1-2-6-7(3-5)9(13)12-4-8(6)10(14)15/h1-3,8H,4H2,(H,12,13)(H,14,15).
What are the key properties of 7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid?
7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid has a molecular weight of 225.63 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 115035223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).