2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile

C16H14N4 — CID 16681077

IUPAC2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile
SMILESCN(C)C(=C(C#N)C#N)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C16H14N4/c1-20(2)16(13(10-17)11-18)15-9-8-14(19-15)12-6-4-3-5-7-12/h3-9,19H,1-2H3
InChIKeyCHJDLZSCMCTTAZ-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.00
Rot. Bonds3

About 2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile

2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile (PubChem CID 16681077) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile
PubChem CID16681077
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC Name2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile
SMILESCN(C)C(=C(C#N)C#N)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C16H14N4/c1-20(2)16(13(10-17)11-18)15-9-8-14(19-15)12-6-4-3-5-7-12/h3-9,19H,1-2H3
InChIKeyCHJDLZSCMCTTAZ-UHFFFAOYSA-N
XLogP3.00
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(5-phenyl-1H-pyrrol-2-yl)ethane-1,2-dione;hydrate
CID 139189346
2-phenyl-5-[4-(5-phenyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole
CID 129072505
3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 119170464
5-phenyl-1H-pyrrol-2-ol
CID 66988557
N-[2-[(R)-methylsulfinyl]ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 99774230
N-[3-(methylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119431690
N-(3-aminobutyl)-5-phenyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119497081
(E)-2-cyano-N,N-dimethyl-3-(4-phenylphenyl)prop-2-enamide
CID 132546388
(Z)-3-amino-1-phenyl-3-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one
CID 162402457
1-(5-phenyl-1H-pyrrol-2-yl)-N,N-bis[(5-phenyl-1H-pyrrol-2-yl)methyl]methanamine
CID 101454721
N-(2-hydroxyethyl)-N-methyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 110893883
bis(acetonitrile);1,1'-biphenyl
CID 175366291

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile (CID 16681077) is 2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile is CN(C)C(=C(C#N)C#N)c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile?
The InChIKey is CHJDLZSCMCTTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c1-20(2)16(13(10-17)11-18)15-9-8-14(19-15)12-6-4-3-5-7-12/h3-9,19H,1-2H3.
What are the key properties of 2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile?
2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile has a molecular weight of 262.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylamino-(5-phenyl-1H-pyrrol-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 16681077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).