2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile

C14H11ClN2O — CID 135053823

IUPAC2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile
SMILESN#C[C@@H](Cl)CCC1(C#N)Cc2ccccc2C1=O
InChIInChI=1S/C14H11ClN2O/c15-11(8-16)5-6-14(9-17)7-10-3-1-2-4-12(10)13(14)18/h1-4,11H,5-7H2/t11-,14?/m0/s1
InChIKeyGIYHXCLHULKGTQ-ZSOXZCCMSA-N
MW258.71 g/mol
LogP2.85
Rot. Bonds3

About 2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile

2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile (PubChem CID 135053823) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile
PubChem CID135053823
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile
SMILESN#C[C@@H](Cl)CCC1(C#N)Cc2ccccc2C1=O
InChIInChI=1S/C14H11ClN2O/c15-11(8-16)5-6-14(9-17)7-10-3-1-2-4-12(10)13(14)18/h1-4,11H,5-7H2/t11-,14?/m0/s1
InChIKeyGIYHXCLHULKGTQ-ZSOXZCCMSA-N
XLogP2.85
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile?
The IUPAC name of 2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile (CID 135053823) is 2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile?
The canonical SMILES for 2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile is N#C[C@@H](Cl)CCC1(C#N)Cc2ccccc2C1=O.
What is the InChIKey of 2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile?
The InChIKey is GIYHXCLHULKGTQ-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H11ClN2O/c15-11(8-16)5-6-14(9-17)7-10-3-1-2-4-12(10)13(14)18/h1-4,11H,5-7H2/t11-,14?/m0/s1.
What are the key properties of 2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile?
2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile has a molecular weight of 258.71 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile is sourced from PubChem (CID 135053823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).