2-[(pyren-1-ylamino)methylidene]propanedinitrile

C20H11N3 — CID 101403692

IUPAC2-[(pyren-1-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H11N3/c21-10-13(11-22)12-23-18-9-7-16-5-4-14-2-1-3-15-6-8-17(18)20(16)19(14)15/h1-9,12,23H
InChIKeyGWCXKDMWZDREAZ-UHFFFAOYSA-N
MW293.33 g/mol
LogP4.93
Rot. Bonds2

About 2-[(pyren-1-ylamino)methylidene]propanedinitrile

2-[(pyren-1-ylamino)methylidene]propanedinitrile (PubChem CID 101403692) has the molecular formula C20H11N3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[(pyren-1-ylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(pyren-1-ylamino)methylidene]propanedinitrile
PubChem CID101403692
Molecular FormulaC20H11N3
Molecular Weight293.33 g/mol
Exact Mass293.10
IUPAC Name2-[(pyren-1-ylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H11N3/c21-10-13(11-22)12-23-18-9-7-16-5-4-14-2-1-3-15-6-8-17(18)20(16)19(14)15/h1-9,12,23H
InChIKeyGWCXKDMWZDREAZ-UHFFFAOYSA-N
XLogP4.93
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(pyren-1-ylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[(pyren-1-ylamino)methylidene]propanedinitrile (CID 101403692) is 2-[(pyren-1-ylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(pyren-1-ylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(pyren-1-ylamino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-[(pyren-1-ylamino)methylidene]propanedinitrile?
The InChIKey is GWCXKDMWZDREAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3/c21-10-13(11-22)12-23-18-9-7-16-5-4-14-2-1-3-15-6-8-17(18)20(16)19(14)15/h1-9,12,23H.
What are the key properties of 2-[(pyren-1-ylamino)methylidene]propanedinitrile?
2-[(pyren-1-ylamino)methylidene]propanedinitrile has a molecular weight of 293.33 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pyren-1-ylamino)methylidene]propanedinitrile is sourced from PubChem (CID 101403692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).