5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one

C14H14ClN3O2 — CID 169194583

IUPAC5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one
SMILESCOC1(C)C(=O)N(C)c2cc3c(C)nnc(Cl)c3cc21
InChIInChI=1S/C14H14ClN3O2/c1-7-8-6-11-10(5-9(8)12(15)17-16-7)14(2,20-4)13(19)18(11)3/h5-6H,1-4H3
InChIKeyISHJKBJMZPKQED-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.43
Rot. Bonds1

About 5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one

5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one (PubChem CID 169194583) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one.

Molecular Properties

Compound Name5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one
PubChem CID169194583
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one
SMILESCOC1(C)C(=O)N(C)c2cc3c(C)nnc(Cl)c3cc21
InChIInChI=1S/C14H14ClN3O2/c1-7-8-6-11-10(5-9(8)12(15)17-16-7)14(2,20-4)13(19)18(11)3/h5-6H,1-4H3
InChIKeyISHJKBJMZPKQED-UHFFFAOYSA-N
XLogP2.43
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one?
The IUPAC name of 5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one (CID 169194583) is 5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one.
What is the SMILES notation for 5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one?
The canonical SMILES for 5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one is COC1(C)C(=O)N(C)c2cc3c(C)nnc(Cl)c3cc21.
What is the InChIKey of 5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one?
The InChIKey is ISHJKBJMZPKQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-7-8-6-11-10(5-9(8)12(15)17-16-7)14(2,20-4)13(19)18(11)3/h5-6H,1-4H3.
What are the key properties of 5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one?
5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one has a molecular weight of 291.74 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one is sourced from PubChem (CID 169194583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).