2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile

C14H17N3 — CID 87492370

IUPAC2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESC=CCNC1=CC(=C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C14H17N3/c1-4-5-17-13-6-11(12(9-15)10-16)7-14(2,3)8-13/h4,6,17H,1,5,7-8H2,2-3H3
InChIKeyUGDPHSTYGYMNCS-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.81
Rot. Bonds3

About 2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile

2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 87492370) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID87492370
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESC=CCNC1=CC(=C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C14H17N3/c1-4-5-17-13-6-11(12(9-15)10-16)7-14(2,3)8-13/h4,6,17H,1,5,7-8H2,2-3H3
InChIKeyUGDPHSTYGYMNCS-UHFFFAOYSA-N
XLogP2.81
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile (CID 87492370) is 2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile is C=CCNC1=CC(=C(C#N)C#N)CC(C)(C)C1.
What is the InChIKey of 2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is UGDPHSTYGYMNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-4-5-17-13-6-11(12(9-15)10-16)7-14(2,3)8-13/h4,6,17H,1,5,7-8H2,2-3H3.
What are the key properties of 2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile?
2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 227.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 87492370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).