4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile

C19H21Cl2NO2 — CID 14302201

IUPAC4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile
SMILESCC1(C2CCCC2)Cc2cc(OCCCC#N)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C19H21Cl2NO2/c1-19(13-6-2-3-7-13)11-12-10-14(24-9-5-4-8-22)16(20)17(21)15(12)18(19)23/h10,13H,2-7,9,11H2,1H3
InChIKeyXPBNQUXLZGMMHD-UHFFFAOYSA-N
MW366.29 g/mol
LogP5.61
Rot. Bonds5

About 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile

4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile (PubChem CID 14302201) has the molecular formula C19H21Cl2NO2 and a molecular weight of 366.29 g/mol. Its IUPAC name is 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile.

Molecular Properties

Compound Name4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile
PubChem CID14302201
Molecular FormulaC19H21Cl2NO2
Molecular Weight366.29 g/mol
Exact Mass365.09
IUPAC Name4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile
SMILESCC1(C2CCCC2)Cc2cc(OCCCC#N)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C19H21Cl2NO2/c1-19(13-6-2-3-7-13)11-12-10-14(24-9-5-4-8-22)16(20)17(21)15(12)18(19)23/h10,13H,2-7,9,11H2,1H3
InChIKeyXPBNQUXLZGMMHD-UHFFFAOYSA-N
XLogP5.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.29
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile?
The IUPAC name of 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile (CID 14302201) is 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile.
What is the SMILES notation for 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile?
The canonical SMILES for 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile is CC1(C2CCCC2)Cc2cc(OCCCC#N)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile?
The InChIKey is XPBNQUXLZGMMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO2/c1-19(13-6-2-3-7-13)11-12-10-14(24-9-5-4-8-22)16(20)17(21)15(12)18(19)23/h10,13H,2-7,9,11H2,1H3.
What are the key properties of 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile?
4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile has a molecular weight of 366.29 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile is sourced from PubChem (CID 14302201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).