2-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile

C18H18N2 — CID 5249987

IUPAC2-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile
SMILESCC(C)C1=C(C=C(C#N)C#N)C(C)(C)c2ccccc21
InChIInChI=1S/C18H18N2/c1-12(2)17-14-7-5-6-8-15(14)18(3,4)16(17)9-13(10-19)11-20/h5-9,12H,1-4H3
InChIKeyYBYYTHBWFLCRIE-UHFFFAOYSA-N
MW262.36 g/mol
LogP4.36
Rot. Bonds2

About 2-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile

2-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile (PubChem CID 5249987) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile
PubChem CID5249987
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name2-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile
SMILESCC(C)C1=C(C=C(C#N)C#N)C(C)(C)c2ccccc21
InChIInChI=1S/C18H18N2/c1-12(2)17-14-7-5-6-8-15(14)18(3,4)16(17)9-13(10-19)11-20/h5-9,12H,1-4H3
InChIKeyYBYYTHBWFLCRIE-UHFFFAOYSA-N
XLogP4.36
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile (CID 5249987) is 2-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile is CC(C)C1=C(C=C(C#N)C#N)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile?
The InChIKey is YBYYTHBWFLCRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2/c1-12(2)17-14-7-5-6-8-15(14)18(3,4)16(17)9-13(10-19)11-20/h5-9,12H,1-4H3.
What are the key properties of 2-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile?
2-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile has a molecular weight of 262.36 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dimethyl-3-propan-2-ylinden-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 5249987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).