2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile

C10H6BrN3O — CID 97179740

IUPAC2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile
SMILESN#CCn1ncc2ccc(Br)cc2c1=O
InChIInChI=1S/C10H6BrN3O/c11-8-2-1-7-6-13-14(4-3-12)10(15)9(7)5-8/h1-2,5-6H,4H2
InChIKeyNQIDVLKPFYJCBG-UHFFFAOYSA-N
MW264.08 g/mol
LogP1.68
Rot. Bonds1

About 2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile

2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile (PubChem CID 97179740) has the molecular formula C10H6BrN3O and a molecular weight of 264.08 g/mol. Its IUPAC name is 2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile
PubChem CID97179740
Molecular FormulaC10H6BrN3O
Molecular Weight264.08 g/mol
Exact Mass262.97
IUPAC Name2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile
SMILESN#CCn1ncc2ccc(Br)cc2c1=O
InChIInChI=1S/C10H6BrN3O/c11-8-2-1-7-6-13-14(4-3-12)10(15)9(7)5-8/h1-2,5-6H,4H2
InChIKeyNQIDVLKPFYJCBG-UHFFFAOYSA-N
XLogP1.68
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.08
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile?
The IUPAC name of 2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile (CID 97179740) is 2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile.
What is the SMILES notation for 2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile?
The canonical SMILES for 2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile is N#CCn1ncc2ccc(Br)cc2c1=O.
What is the InChIKey of 2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile?
The InChIKey is NQIDVLKPFYJCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3O/c11-8-2-1-7-6-13-14(4-3-12)10(15)9(7)5-8/h1-2,5-6H,4H2.
What are the key properties of 2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile?
2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile has a molecular weight of 264.08 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1-oxophthalazin-2-yl)acetonitrile is sourced from PubChem (CID 97179740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).