2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile

C20H12BrN3O — CID 169130549

IUPAC2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccc2ccc(-c3ccccc3Br)nc2c1
InChIInChI=1S/C20H12BrN3O/c1-25-20(15(11-22)12-23)14-7-6-13-8-9-18(24-19(13)10-14)16-4-2-3-5-17(16)21/h2-10H,1H3
InChIKeyCIKCEVITRNVUDQ-UHFFFAOYSA-N
MW390.24 g/mol
LogP5.07
Rot. Bonds3

About 2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile

2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile (PubChem CID 169130549) has the molecular formula C20H12BrN3O and a molecular weight of 390.24 g/mol. Its IUPAC name is 2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile
PubChem CID169130549
Molecular FormulaC20H12BrN3O
Molecular Weight390.24 g/mol
Exact Mass389.02
IUPAC Name2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccc2ccc(-c3ccccc3Br)nc2c1
InChIInChI=1S/C20H12BrN3O/c1-25-20(15(11-22)12-23)14-7-6-13-8-9-18(24-19(13)10-14)16-4-2-3-5-17(16)21/h2-10H,1H3
InChIKeyCIKCEVITRNVUDQ-UHFFFAOYSA-N
XLogP5.07
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.24
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile 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-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile?
The IUPAC name of 2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile (CID 169130549) is 2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile is COC(=C(C#N)C#N)c1ccc2ccc(-c3ccccc3Br)nc2c1.
What is the InChIKey of 2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile?
The InChIKey is CIKCEVITRNVUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrN3O/c1-25-20(15(11-22)12-23)14-7-6-13-8-9-18(24-19(13)10-14)16-4-2-3-5-17(16)21/h2-10H,1H3.
What are the key properties of 2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile?
2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile has a molecular weight of 390.24 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile is sourced from PubChem (CID 169130549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).