1-chloro-7-methylisoquinoline-6-carboxylic acid

C11H8ClNO2 — CID 161064816

IUPAC1-chloro-7-methylisoquinoline-6-carboxylic acid
SMILESCc1cc2c(Cl)nccc2cc1C(=O)O
InChIInChI=1S/C11H8ClNO2/c1-6-4-9-7(2-3-13-10(9)12)5-8(6)11(14)15/h2-5H,1H3,(H,14,15)
InChIKeyUPSLSTTUVJZWNK-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.89
Rot. Bonds1

About 1-chloro-7-methylisoquinoline-6-carboxylic acid

1-chloro-7-methylisoquinoline-6-carboxylic acid (PubChem CID 161064816) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is 1-chloro-7-methylisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-chloro-7-methylisoquinoline-6-carboxylic acid
PubChem CID161064816
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name1-chloro-7-methylisoquinoline-6-carboxylic acid
SMILESCc1cc2c(Cl)nccc2cc1C(=O)O
InChIInChI=1S/C11H8ClNO2/c1-6-4-9-7(2-3-13-10(9)12)5-8(6)11(14)15/h2-5H,1H3,(H,14,15)
InChIKeyUPSLSTTUVJZWNK-UHFFFAOYSA-N
XLogP2.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-methylisoquinoline-6-carboxylic acid?
The IUPAC name of 1-chloro-7-methylisoquinoline-6-carboxylic acid (CID 161064816) is 1-chloro-7-methylisoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-chloro-7-methylisoquinoline-6-carboxylic acid?
The canonical SMILES for 1-chloro-7-methylisoquinoline-6-carboxylic acid is Cc1cc2c(Cl)nccc2cc1C(=O)O.
What is the InChIKey of 1-chloro-7-methylisoquinoline-6-carboxylic acid?
The InChIKey is UPSLSTTUVJZWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c1-6-4-9-7(2-3-13-10(9)12)5-8(6)11(14)15/h2-5H,1H3,(H,14,15).
What are the key properties of 1-chloro-7-methylisoquinoline-6-carboxylic acid?
1-chloro-7-methylisoquinoline-6-carboxylic acid has a molecular weight of 221.64 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-methylisoquinoline-6-carboxylic acid is sourced from PubChem (CID 161064816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).