2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile

C16H10Cl3N3 — CID 14008675

IUPAC2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile
SMILESCN(C)c1ccc(C2=C(Cl)C(=C(C#N)C#N)C(Cl)=C2Cl)cc1
InChIInChI=1S/C16H10Cl3N3/c1-22(2)11-5-3-9(4-6-11)12-14(17)13(10(7-20)8-21)16(19)15(12)18/h3-6H,1-2H3
InChIKeyBRDCGWPPBMICDF-UHFFFAOYSA-N
MW350.64 g/mol
LogP4.75
Rot. Bonds2

About 2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile

2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile (PubChem CID 14008675) has the molecular formula C16H10Cl3N3 and a molecular weight of 350.64 g/mol. Its IUPAC name is 2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile
PubChem CID14008675
Molecular FormulaC16H10Cl3N3
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile
SMILESCN(C)c1ccc(C2=C(Cl)C(=C(C#N)C#N)C(Cl)=C2Cl)cc1
InChIInChI=1S/C16H10Cl3N3/c1-22(2)11-5-3-9(4-6-11)12-14(17)13(10(7-20)8-21)16(19)15(12)18/h3-6H,1-2H3
InChIKeyBRDCGWPPBMICDF-UHFFFAOYSA-N
XLogP4.75
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile (CID 14008675) is 2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile is CN(C)c1ccc(C2=C(Cl)C(=C(C#N)C#N)C(Cl)=C2Cl)cc1.
What is the InChIKey of 2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile?
The InChIKey is BRDCGWPPBMICDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3/c1-22(2)11-5-3-9(4-6-11)12-14(17)13(10(7-20)8-21)16(19)15(12)18/h3-6H,1-2H3.
What are the key properties of 2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile?
2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile has a molecular weight of 350.64 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5-trichloro-4-[4-(dimethylamino)phenyl]cyclopenta-2,4-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 14008675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).