5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid

C20H13ClN2O2 — CID 137464062

IUPAC5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)cc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H13ClN2O2/c21-14-2-1-3-15(10-14)23-19-9-13-8-12(20(24)25)4-5-16(13)18-11-22-7-6-17(18)19/h1-11,23H,(H,24,25)
InChIKeyJIEMYIBJNTVPLE-UHFFFAOYSA-N
MW348.79 g/mol
LogP5.48
Rot. Bonds3

About 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid

5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid (PubChem CID 137464062) has the molecular formula C20H13ClN2O2 and a molecular weight of 348.79 g/mol. Its IUPAC name is 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid
PubChem CID137464062
Molecular FormulaC20H13ClN2O2
Molecular Weight348.79 g/mol
Exact Mass348.07
IUPAC Name5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)cc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H13ClN2O2/c21-14-2-1-3-15(10-14)23-19-9-13-8-12(20(24)25)4-5-16(13)18-11-22-7-6-17(18)19/h1-11,23H,(H,24,25)
InChIKeyJIEMYIBJNTVPLE-UHFFFAOYSA-N
XLogP5.48
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.79
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid?
The IUPAC name of 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid (CID 137464062) is 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)cc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid?
The InChIKey is JIEMYIBJNTVPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O2/c21-14-2-1-3-15(10-14)23-19-9-13-8-12(20(24)25)4-5-16(13)18-11-22-7-6-17(18)19/h1-11,23H,(H,24,25).
What are the key properties of 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid?
5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid has a molecular weight of 348.79 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)benzo[h]isoquinoline-8-carboxylic acid is sourced from PubChem (CID 137464062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).