2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane

C16H17BN2O — CID 91218968

IUPAC2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane
SMILESCCC.[2H]/B=C(\C(C)=O)C(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C13H9BN2O.C3H8/c1-9(17)13(14)12(11(7-15)8-16)10-5-3-2-4-6-10;1-3-2/h2-6,14H,1H3;3H2,1-2H3/i14D;
InChIKeyWNPQRWHVPJDWJM-CDOHMJNASA-N
MW265.14 g/mol
LogP2.57
Rot. Bonds3

About 2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane

2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane (PubChem CID 91218968) has the molecular formula C16H17BN2O and a molecular weight of 265.14 g/mol. Its IUPAC name is 2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane.

Molecular Properties

Compound Name2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane
PubChem CID91218968
Molecular FormulaC16H17BN2O
Molecular Weight265.14 g/mol
Exact Mass265.15
IUPAC Name2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane
SMILESCCC.[2H]/B=C(\C(C)=O)C(=C(C#N)C#N)c1ccccc1
InChIInChI=1S/C13H9BN2O.C3H8/c1-9(17)13(14)12(11(7-15)8-16)10-5-3-2-4-6-10;1-3-2/h2-6,14H,1H3;3H2,1-2H3/i14D;
InChIKeyWNPQRWHVPJDWJM-CDOHMJNASA-N
XLogP2.57
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane with MolForge

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

Launch Full Analysis

Related Compounds

3-cyano-2-phenylpent-2-enoic acid
CID 174922767
2-(1,2-diphenylprop-2-enylidene)propanedinitrile
CID 100995628
acetic acid;diphenylmethanone;hydrate
CID 161284686
4-oxo-2-phenylpent-2-enenitrile
CID 91279412
(E)-2-benzoyl-3-methylpent-2-enenitrile
CID 13227884
3-hydroxy-4-phenylhex-3-ene-2,5-dione
CID 76816910
acetonitrile;1-phenylethanone
CID 67822280
(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile
CID 102248734
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
benzene;octakis(diphenylmethanone);ethane;methoxymethane;propane;hexakis(propan-2-one)
CID 157064621
benzenecarbothioic S-acid;O-cyano benzenecarbothioate;propane
CID 175153529
benzenecarboperoxoic acid;propane
CID 87106834

Frequently Asked Questions

What is the IUPAC name of 2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane?
The IUPAC name of 2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane (CID 91218968) is 2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane.
What is the SMILES notation for 2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane?
The canonical SMILES for 2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane is CCC.[2H]/B=C(\C(C)=O)C(=C(C#N)C#N)c1ccccc1.
What is the InChIKey of 2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane?
The InChIKey is WNPQRWHVPJDWJM-CDOHMJNASA-N. The full InChI is InChI=1S/C13H9BN2O.C3H8/c1-9(17)13(14)12(11(7-15)8-16)10-5-3-2-4-6-10;1-3-2/h2-6,14H,1H3;3H2,1-2H3/i14D;.
What are the key properties of 2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane?
2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane has a molecular weight of 265.14 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-deuterioboranylidene-3-oxo-1-phenylbutylidene)propanedinitrile;propane is sourced from PubChem (CID 91218968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).