2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile

C14H13N3O2 — CID 168543527

IUPAC2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile
SMILESCC1(c2cccc(NC=C(C#N)C#N)c2)OCCO1
InChIInChI=1S/C14H13N3O2/c1-14(18-5-6-19-14)12-3-2-4-13(7-12)17-10-11(8-15)9-16/h2-4,7,10,17H,5-6H2,1H3
InChIKeyLMXFGBWBQCKPBG-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.25
Rot. Bonds3

About 2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile

2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile (PubChem CID 168543527) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile
PubChem CID168543527
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile
SMILESCC1(c2cccc(NC=C(C#N)C#N)c2)OCCO1
InChIInChI=1S/C14H13N3O2/c1-14(18-5-6-19-14)12-3-2-4-13(7-12)17-10-11(8-15)9-16/h2-4,7,10,17H,5-6H2,1H3
InChIKeyLMXFGBWBQCKPBG-UHFFFAOYSA-N
XLogP2.25
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-tert-butylanilino)methylidene]propanedinitrile
CID 168541424
[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phosphane
CID 88999598
ethane;3-(2-methyl-1,3-dioxolan-2-yl)aniline
CID 142184021
2-[(3-benzylanilino)methylidene]propanedinitrile
CID 168541815
2-[(3-pyridin-4-ylanilino)methylidene]propanedinitrile
CID 168543709
2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
CID 168541781
2-[[3-(triazol-2-yl)anilino]methylidene]propanedinitrile
CID 168542139
3-(2,2-dicyanoethenylamino)-N,N-diethylbenzamide
CID 17194664
2-[[3-(3-ethyl-1,2,4-oxadiazol-5-yl)anilino]methylidene]propanedinitrile
CID 168542942
2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile
CID 168542375
2-[[(2-methyl-1-benzofuran-5-yl)amino]methylidene]propanedinitrile
CID 168542063
3-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide
CID 18461628

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile (CID 168543527) is 2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile is CC1(c2cccc(NC=C(C#N)C#N)c2)OCCO1.
What is the InChIKey of 2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile?
The InChIKey is LMXFGBWBQCKPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-14(18-5-6-19-14)12-3-2-4-13(7-12)17-10-11(8-15)9-16/h2-4,7,10,17H,5-6H2,1H3.
What are the key properties of 2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile?
2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile has a molecular weight of 255.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methyl-1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).