2-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C16H17N3O — CID 2323388

IUPAC2-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(NCc2ccco2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C16H17N3O/c1-16(2)7-12(13(9-17)10-18)6-14(8-16)19-11-15-4-3-5-20-15/h3-6,19H,7-8,11H2,1-2H3
InChIKeyRNBCCVXQOPPSAG-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.42
Rot. Bonds3

About 2-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 2323388) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID2323388
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(NCc2ccco2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C16H17N3O/c1-16(2)7-12(13(9-17)10-18)6-14(8-16)19-11-15-4-3-5-20-15/h3-6,19H,7-8,11H2,1-2H3
InChIKeyRNBCCVXQOPPSAG-UHFFFAOYSA-N
XLogP3.42
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 2323388) is 2-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(NCc2ccco2)=CC(=C(C#N)C#N)C1.
What is the InChIKey of 2-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is RNBCCVXQOPPSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-16(2)7-12(13(9-17)10-18)6-14(8-16)19-11-15-4-3-5-20-15/h3-6,19H,7-8,11H2,1-2H3.
What are the key properties of 2-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 267.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-ylmethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 2323388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).