1,8-dichloro-5-methylisoquinoline-3-carboxylic acid

C11H7Cl2NO2 — CID 114517741

IUPAC1,8-dichloro-5-methylisoquinoline-3-carboxylic acid
SMILESCc1ccc(Cl)c2c(Cl)nc(C(=O)O)cc12
InChIInChI=1S/C11H7Cl2NO2/c1-5-2-3-7(12)9-6(5)4-8(11(15)16)14-10(9)13/h2-4H,1H3,(H,15,16)
InChIKeyGFJSWKILYZOSMF-UHFFFAOYSA-N
MW256.09 g/mol
LogP3.55
Rot. Bonds1

About 1,8-dichloro-5-methylisoquinoline-3-carboxylic acid

1,8-dichloro-5-methylisoquinoline-3-carboxylic acid (PubChem CID 114517741) has the molecular formula C11H7Cl2NO2 and a molecular weight of 256.09 g/mol. Its IUPAC name is 1,8-dichloro-5-methylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1,8-dichloro-5-methylisoquinoline-3-carboxylic acid
PubChem CID114517741
Molecular FormulaC11H7Cl2NO2
Molecular Weight256.09 g/mol
Exact Mass254.99
IUPAC Name1,8-dichloro-5-methylisoquinoline-3-carboxylic acid
SMILESCc1ccc(Cl)c2c(Cl)nc(C(=O)O)cc12
InChIInChI=1S/C11H7Cl2NO2/c1-5-2-3-7(12)9-6(5)4-8(11(15)16)14-10(9)13/h2-4H,1H3,(H,15,16)
InChIKeyGFJSWKILYZOSMF-UHFFFAOYSA-N
XLogP3.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 53.55
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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Related Compounds

4,5,8-trichloroquinoline-2-carboxylic acid
CID 63376315
8-chloro-5-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517698
7-bromo-1,5-dichloroisoquinoline-3-carboxylic acid
CID 114517761
1-(5-chloro-4,8-dimethylquinolin-2-yl)ethanone
CID 82576214
4,5,6-trichloropyridine-2-carbonyl chloride;4,5,6-trichloropyridine-2-carboxylic acid
CID 157467811
4,7,8-trimethylquinoline-2-carboxylic acid
CID 82574760
7-chloro-4-methoxy-8-methylquinoline-2-carboxylic acid
CID 102941914
4-chloro-7-fluoro-5-methylquinoline-2-carboxylic acid
CID 79046961
4-chloro-6-fluoro-8-methylquinoline-2-carboxylic acid
CID 63376825
4-chloro-7-methyl-1H-indole-3-carboxylic acid
CID 131457272
5-chloro-2-(3,4-dichlorophenyl)-8-methylquinoline-4-carboxylic acid
CID 3952156
8-bromo-4,5-dichloro-6-methylquinoline-2-carboxylic acid
CID 104725291

Frequently Asked Questions

What is the IUPAC name of 1,8-dichloro-5-methylisoquinoline-3-carboxylic acid?
The IUPAC name of 1,8-dichloro-5-methylisoquinoline-3-carboxylic acid (CID 114517741) is 1,8-dichloro-5-methylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1,8-dichloro-5-methylisoquinoline-3-carboxylic acid?
The canonical SMILES for 1,8-dichloro-5-methylisoquinoline-3-carboxylic acid is Cc1ccc(Cl)c2c(Cl)nc(C(=O)O)cc12.
What is the InChIKey of 1,8-dichloro-5-methylisoquinoline-3-carboxylic acid?
The InChIKey is GFJSWKILYZOSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO2/c1-5-2-3-7(12)9-6(5)4-8(11(15)16)14-10(9)13/h2-4H,1H3,(H,15,16).
What are the key properties of 1,8-dichloro-5-methylisoquinoline-3-carboxylic acid?
1,8-dichloro-5-methylisoquinoline-3-carboxylic acid has a molecular weight of 256.09 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dichloro-5-methylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 114517741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).