5-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid

C18H10ClN3O2 — CID 57390928

IUPAC5-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ncncc12
InChIInChI=1S/C18H10ClN3O2/c19-12-4-1-10(2-5-12)16-17-14(8-20-9-21-17)13-6-3-11(18(23)24)7-15(13)22-16/h1-9H,(H,23,24)
InChIKeyALAIPVZHEGKVLY-UHFFFAOYSA-N
MW335.75 g/mol
LogP4.20
Rot. Bonds2

About 5-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid

5-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 57390928) has the molecular formula C18H10ClN3O2 and a molecular weight of 335.75 g/mol. Its IUPAC name is 5-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID57390928
Molecular FormulaC18H10ClN3O2
Molecular Weight335.75 g/mol
Exact Mass335.05
IUPAC Name5-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ncncc12
InChIInChI=1S/C18H10ClN3O2/c19-12-4-1-10(2-5-12)16-17-14(8-20-9-21-17)13-6-3-11(18(23)24)7-15(13)22-16/h1-9H,(H,23,24)
InChIKeyALAIPVZHEGKVLY-UHFFFAOYSA-N
XLogP4.20
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 57390928) is 5-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ncncc12.
What is the InChIKey of 5-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is ALAIPVZHEGKVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3O2/c19-12-4-1-10(2-5-12)16-17-14(8-20-9-21-17)13-6-3-11(18(23)24)7-15(13)22-16/h1-9H,(H,23,24).
What are the key properties of 5-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 335.75 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 57390928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).