7-(3-chlorophenyl)-3H-pteridin-4-one

C12H7ClN4O — CID 135737554

IUPAC7-(3-chlorophenyl)-3H-pteridin-4-one
SMILESO=c1[nH]cnc2nc(-c3cccc(Cl)c3)cnc12
InChIInChI=1S/C12H7ClN4O/c13-8-3-1-2-7(4-8)9-5-14-10-11(17-9)15-6-16-12(10)18/h1-6H,(H,15,16,17,18)
InChIKeyMCUZYBXCSKNCSS-UHFFFAOYSA-N
MW258.67 g/mol
LogP2.03
Rot. Bonds1

About 7-(3-chlorophenyl)-3H-pteridin-4-one

7-(3-chlorophenyl)-3H-pteridin-4-one (PubChem CID 135737554) has the molecular formula C12H7ClN4O and a molecular weight of 258.67 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-3H-pteridin-4-one.

Molecular Properties

Compound Name7-(3-chlorophenyl)-3H-pteridin-4-one
PubChem CID135737554
Molecular FormulaC12H7ClN4O
Molecular Weight258.67 g/mol
Exact Mass258.03
IUPAC Name7-(3-chlorophenyl)-3H-pteridin-4-one
SMILESO=c1[nH]cnc2nc(-c3cccc(Cl)c3)cnc12
InChIInChI=1S/C12H7ClN4O/c13-8-3-1-2-7(4-8)9-5-14-10-11(17-9)15-6-16-12(10)18/h1-6H,(H,15,16,17,18)
InChIKeyMCUZYBXCSKNCSS-UHFFFAOYSA-N
XLogP2.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.67
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-3H-pteridin-4-one?
The IUPAC name of 7-(3-chlorophenyl)-3H-pteridin-4-one (CID 135737554) is 7-(3-chlorophenyl)-3H-pteridin-4-one.
What is the SMILES notation for 7-(3-chlorophenyl)-3H-pteridin-4-one?
The canonical SMILES for 7-(3-chlorophenyl)-3H-pteridin-4-one is O=c1[nH]cnc2nc(-c3cccc(Cl)c3)cnc12.
What is the InChIKey of 7-(3-chlorophenyl)-3H-pteridin-4-one?
The InChIKey is MCUZYBXCSKNCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O/c13-8-3-1-2-7(4-8)9-5-14-10-11(17-9)15-6-16-12(10)18/h1-6H,(H,15,16,17,18).
What are the key properties of 7-(3-chlorophenyl)-3H-pteridin-4-one?
7-(3-chlorophenyl)-3H-pteridin-4-one has a molecular weight of 258.67 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-3H-pteridin-4-one is sourced from PubChem (CID 135737554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).