2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile

C14H16N4 — CID 10857596

IUPAC2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile
SMILESCC1CN(C)C(C)c2cc(C=C(C#N)C#N)[nH]c21
InChIInChI=1S/C14H16N4/c1-9-8-18(3)10(2)13-5-12(17-14(9)13)4-11(6-15)7-16/h4-5,9-10,17H,8H2,1-3H3
InChIKeyZORKEFVORUNGGM-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.56
Rot. Bonds1

About 2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile

2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile (PubChem CID 10857596) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile
PubChem CID10857596
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile
SMILESCC1CN(C)C(C)c2cc(C=C(C#N)C#N)[nH]c21
InChIInChI=1S/C14H16N4/c1-9-8-18(3)10(2)13-5-12(17-14(9)13)4-11(6-15)7-16/h4-5,9-10,17H,8H2,1-3H3
InChIKeyZORKEFVORUNGGM-UHFFFAOYSA-N
XLogP2.56
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile (CID 10857596) is 2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile is CC1CN(C)C(C)c2cc(C=C(C#N)C#N)[nH]c21.
What is the InChIKey of 2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile?
The InChIKey is ZORKEFVORUNGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-9-8-18(3)10(2)13-5-12(17-14(9)13)4-11(6-15)7-16/h4-5,9-10,17H,8H2,1-3H3.
What are the key properties of 2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile?
2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile has a molecular weight of 240.31 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5,7-trimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 10857596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).