2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile

C18H19N3 — CID 102165835

IUPAC2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCn1cccc1/C=C/C1=CC(=C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C18H19N3/c1-18(2)10-14(6-7-17-5-4-8-21(17)3)9-15(11-18)16(12-19)13-20/h4-9H,10-11H2,1-3H3/b7-6+
InChIKeyORLBWZUQDGPYPT-VOTSOKGWSA-N
MW277.37 g/mol
LogP4.13
Rot. Bonds2

About 2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile

2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 102165835) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID102165835
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCn1cccc1/C=C/C1=CC(=C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C18H19N3/c1-18(2)10-14(6-7-17-5-4-8-21(17)3)9-15(11-18)16(12-19)13-20/h4-9H,10-11H2,1-3H3/b7-6+
InChIKeyORLBWZUQDGPYPT-VOTSOKGWSA-N
XLogP4.13
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
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-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile (CID 102165835) is 2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile is Cn1cccc1/C=C/C1=CC(=C(C#N)C#N)CC(C)(C)C1.
What is the InChIKey of 2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is ORLBWZUQDGPYPT-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H19N3/c1-18(2)10-14(6-7-17-5-4-8-21(17)3)9-15(11-18)16(12-19)13-20/h4-9H,10-11H2,1-3H3/b7-6+.
What are the key properties of 2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 277.37 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-3-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 102165835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).