2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile

C14H13N3O — CID 168544190

IUPAC2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(O)c2c1CCCC2
InChIInChI=1S/C14H13N3O/c15-7-10(8-16)9-17-13-5-6-14(18)12-4-2-1-3-11(12)13/h5-6,9,17-18H,1-4H2
InChIKeyRAVIPQXEZCMEPV-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.61
Rot. Bonds2

About 2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile

2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile (PubChem CID 168544190) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile
PubChem CID168544190
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(O)c2c1CCCC2
InChIInChI=1S/C14H13N3O/c15-7-10(8-16)9-17-13-5-6-14(18)12-4-2-1-3-11(12)13/h5-6,9,17-18H,1-4H2
InChIKeyRAVIPQXEZCMEPV-UHFFFAOYSA-N
XLogP2.61
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4-hydroxynaphthalen-1-yl)amino]methylidene]propanedinitrile
CID 168541805
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
4-(2,2-dicyanoethenylamino)-3-hydroxybenzoic acid
CID 168545336
5-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539688
2-[(1,2-dihydroacenaphthylen-5-ylamino)methylidene]propanedinitrile
CID 47130083
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile
CID 168541258
2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile
CID 168543795
2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile
CID 168544989
2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile
CID 168545094
2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
CID 168541781
2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile (CID 168544190) is 2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(O)c2c1CCCC2.
What is the InChIKey of 2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile?
The InChIKey is RAVIPQXEZCMEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c15-7-10(8-16)9-17-13-5-6-14(18)12-4-2-1-3-11(12)13/h5-6,9,17-18H,1-4H2.
What are the key properties of 2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile?
2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile has a molecular weight of 239.28 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168544190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).