2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile

C12H8BrN3O — CID 7663563

IUPAC2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile
SMILESN#CCn1nc(-c2ccc(Br)cc2)ccc1=O
InChIInChI=1S/C12H8BrN3O/c13-10-3-1-9(2-4-10)11-5-6-12(17)16(15-11)8-7-14/h1-6H,8H2
InChIKeyFAQAORLNDWBCBF-UHFFFAOYSA-N
MW290.12 g/mol
LogP2.20
Rot. Bonds2

About 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile

2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile (PubChem CID 7663563) has the molecular formula C12H8BrN3O and a molecular weight of 290.12 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile
PubChem CID7663563
Molecular FormulaC12H8BrN3O
Molecular Weight290.12 g/mol
Exact Mass288.99
IUPAC Name2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile
SMILESN#CCn1nc(-c2ccc(Br)cc2)ccc1=O
InChIInChI=1S/C12H8BrN3O/c13-10-3-1-9(2-4-10)11-5-6-12(17)16(15-11)8-7-14/h1-6H,8H2
InChIKeyFAQAORLNDWBCBF-UHFFFAOYSA-N
XLogP2.20
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile?
The IUPAC name of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile (CID 7663563) is 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile is N#CCn1nc(-c2ccc(Br)cc2)ccc1=O.
What is the InChIKey of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile?
The InChIKey is FAQAORLNDWBCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O/c13-10-3-1-9(2-4-10)11-5-6-12(17)16(15-11)8-7-14/h1-6H,8H2.
What are the key properties of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile?
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile has a molecular weight of 290.12 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetonitrile is sourced from PubChem (CID 7663563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).