3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile

C15H23N — CID 58048711

IUPAC3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile
SMILESC=CCC12CCCC(C#N)C1C(C)(C)CC2
InChIInChI=1S/C15H23N/c1-4-7-15-8-5-6-12(11-16)13(15)14(2,3)9-10-15/h4,12-13H,1,5-10H2,2-3H3
InChIKeyNGUFCWRUTYAHHA-UHFFFAOYSA-N
MW217.36 g/mol
LogP4.31
Rot. Bonds2

About 3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile

3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile (PubChem CID 58048711) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is 3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile
PubChem CID58048711
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile
SMILESC=CCC12CCCC(C#N)C1C(C)(C)CC2
InChIInChI=1S/C15H23N/c1-4-7-15-8-5-6-12(11-16)13(15)14(2,3)9-10-15/h4,12-13H,1,5-10H2,2-3H3
InChIKeyNGUFCWRUTYAHHA-UHFFFAOYSA-N
XLogP4.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile?
The IUPAC name of 3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile (CID 58048711) is 3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile?
The canonical SMILES for 3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile is C=CCC12CCCC(C#N)C1C(C)(C)CC2.
What is the InChIKey of 3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile?
The InChIKey is NGUFCWRUTYAHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N/c1-4-7-15-8-5-6-12(11-16)13(15)14(2,3)9-10-15/h4,12-13H,1,5-10H2,2-3H3.
What are the key properties of 3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile?
3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile has a molecular weight of 217.36 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 58048711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).