5-(3-chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid

C18H11ClN4O2 — CID 50942730

IUPAC5-(3-chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1nccnc12
InChIInChI=1S/C18H11ClN4O2/c19-11-2-1-3-12(9-11)22-17-16-15(20-6-7-21-16)13-5-4-10(18(24)25)8-14(13)23-17/h1-9H,(H,22,23)(H,24,25)
InChIKeyKJEMKYFGYRZDJV-UHFFFAOYSA-N
MW350.77 g/mol
LogP4.27
Rot. Bonds3

About 5-(3-chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid

5-(3-chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid (PubChem CID 50942730) has the molecular formula C18H11ClN4O2 and a molecular weight of 350.77 g/mol. Its IUPAC name is 5-(3-chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid
PubChem CID50942730
Molecular FormulaC18H11ClN4O2
Molecular Weight350.77 g/mol
Exact Mass350.06
IUPAC Name5-(3-chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1nccnc12
InChIInChI=1S/C18H11ClN4O2/c19-11-2-1-3-12(9-11)22-17-16-15(20-6-7-21-16)13-5-4-10(18(24)25)8-14(13)23-17/h1-9H,(H,22,23)(H,24,25)
InChIKeyKJEMKYFGYRZDJV-UHFFFAOYSA-N
XLogP4.27
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)pyrazino[2,3-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid (CID 50942730) is 5-(3-chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1nccnc12.
What is the InChIKey of 5-(3-chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid?
The InChIKey is KJEMKYFGYRZDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O2/c19-11-2-1-3-12(9-11)22-17-16-15(20-6-7-21-16)13-5-4-10(18(24)25)8-14(13)23-17/h1-9H,(H,22,23)(H,24,25).
What are the key properties of 5-(3-chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid?
5-(3-chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid has a molecular weight of 350.77 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 50942730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).