2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile

C12H9N3 — CID 168541781

IUPAC2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2c(c1)CC2
InChIInChI=1S/C12H9N3/c13-6-9(7-14)8-15-12-4-3-10-1-2-11(10)5-12/h3-5,8,15H,1-2H2
InChIKeyGVHQOIJKSFCWOD-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.13
Rot. Bonds2

About 2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile

2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile (PubChem CID 168541781) has the molecular formula C12H9N3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
PubChem CID168541781
Molecular FormulaC12H9N3
Molecular Weight195.22 g/mol
Exact Mass195.08
IUPAC Name2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2c(c1)CC2
InChIInChI=1S/C12H9N3/c13-6-9(7-14)8-15-12-4-3-10-1-2-11(10)5-12/h3-5,8,15H,1-2H2
InChIKeyGVHQOIJKSFCWOD-UHFFFAOYSA-N
XLogP2.13
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.13
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

2-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]methylidene]propanedinitrile
CID 168544130
2-[(4-sulfanylanilino)methylidene]propanedinitrile
CID 168545577
2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile
CID 168541636
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
2-[(4-hydroxy-3-propan-2-ylanilino)methylidene]propanedinitrile
CID 168545003
5-(2,2-dicyanoethenylamino)-2-hydroxybenzoic acid
CID 168511873
2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile
CID 47130083
2-[(3-tert-butylanilino)methylidene]propanedinitrile
CID 168541424
2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile
CID 168542047
2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile
CID 168544054
5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide
CID 168545463
2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid
CID 168541201

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile (CID 168541781) is 2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc2c(c1)CC2.
What is the InChIKey of 2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile?
The InChIKey is GVHQOIJKSFCWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3/c13-6-9(7-14)8-15-12-4-3-10-1-2-11(10)5-12/h3-5,8,15H,1-2H2.
What are the key properties of 2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile?
2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile has a molecular weight of 195.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile is sourced from PubChem (CID 168541781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).