3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile

C20H16ClNO — CID 173303411

IUPAC3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile
SMILESCOc1ccc2c(c1)C(C(C#N)=C(Cl)c1ccccc1)=C(C)C2
InChIInChI=1S/C20H16ClNO/c1-13-10-15-8-9-16(23-2)11-17(15)19(13)18(12-22)20(21)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3
InChIKeyJUVSZNPSWJRFRP-UHFFFAOYSA-N
MW321.81 g/mol
LogP5.20
Rot. Bonds3

About 3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile

3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile (PubChem CID 173303411) has the molecular formula C20H16ClNO and a molecular weight of 321.81 g/mol. Its IUPAC name is 3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile
PubChem CID173303411
Molecular FormulaC20H16ClNO
Molecular Weight321.81 g/mol
Exact Mass321.09
IUPAC Name3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile
SMILESCOc1ccc2c(c1)C(C(C#N)=C(Cl)c1ccccc1)=C(C)C2
InChIInChI=1S/C20H16ClNO/c1-13-10-15-8-9-16(23-2)11-17(15)19(13)18(12-22)20(21)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3
InChIKeyJUVSZNPSWJRFRP-UHFFFAOYSA-N
XLogP5.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.81
LogP ≤ 55.20
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 3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile?
The IUPAC name of 3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile (CID 173303411) is 3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile?
The canonical SMILES for 3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile is COc1ccc2c(c1)C(C(C#N)=C(Cl)c1ccccc1)=C(C)C2.
What is the InChIKey of 3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile?
The InChIKey is JUVSZNPSWJRFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO/c1-13-10-15-8-9-16(23-2)11-17(15)19(13)18(12-22)20(21)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile?
3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile has a molecular weight of 321.81 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(6-methoxy-2-methyl-3H-inden-1-yl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 173303411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).