2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile

C13H13N3 — CID 12882912

IUPAC2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile
SMILESCN(C)c1ccc(C2CC2(C#N)C#N)cc1
InChIInChI=1S/C13H13N3/c1-16(2)11-5-3-10(4-6-11)12-7-13(12,8-14)9-15/h3-6,12H,7H2,1-2H3
InChIKeyGYGASHLFQLIZRD-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.27
Rot. Bonds2

About 2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile

2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile (PubChem CID 12882912) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile
PubChem CID12882912
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile
SMILESCN(C)c1ccc(C2CC2(C#N)C#N)cc1
InChIInChI=1S/C13H13N3/c1-16(2)11-5-3-10(4-6-11)12-7-13(12,8-14)9-15/h3-6,12H,7H2,1-2H3
InChIKeyGYGASHLFQLIZRD-UHFFFAOYSA-N
XLogP2.27
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile?
The IUPAC name of 2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile (CID 12882912) is 2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile is CN(C)c1ccc(C2CC2(C#N)C#N)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile?
The InChIKey is GYGASHLFQLIZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-16(2)11-5-3-10(4-6-11)12-7-13(12,8-14)9-15/h3-6,12H,7H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile?
2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile is sourced from PubChem (CID 12882912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).