(2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile

C14H11ClN2O — CID 102179145

IUPAC(2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile
SMILESN#C[C@H](Cl)C[C@]1(C#N)CCc2ccccc2C1=O
InChIInChI=1S/C14H11ClN2O/c15-11(8-16)7-14(9-17)6-5-10-3-1-2-4-12(10)13(14)18/h1-4,11H,5-7H2/t11-,14+/m1/s1
InChIKeyKQVWUPNBLRFJHL-RISCZKNCSA-N
MW258.71 g/mol
LogP2.85
Rot. Bonds2

About (2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile

(2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile (PubChem CID 102179145) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile
PubChem CID102179145
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name(2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile
SMILESN#C[C@H](Cl)C[C@]1(C#N)CCc2ccccc2C1=O
InChIInChI=1S/C14H11ClN2O/c15-11(8-16)7-14(9-17)6-5-10-3-1-2-4-12(10)13(14)18/h1-4,11H,5-7H2/t11-,14+/m1/s1
InChIKeyKQVWUPNBLRFJHL-RISCZKNCSA-N
XLogP2.85
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

(2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile
CID 134833139
2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile
CID 135053823
1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carbonitrile
CID 154210806
(1S)-1-(cyanomethyl)-2,3-dihydroindene-1-carbonitrile
CID 6925451
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
(2S)-2-ethyl-2-fluoro-3,4-dihydronaphthalen-1-one
CID 10774110
2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 11344499
2-(2-methyl-3-oxo-1H-inden-2-yl)acetonitrile
CID 122218044
(2R)-2-bromo-2-[(S)-bromo(phenyl)methyl]-3,4-dihydronaphthalen-1-one
CID 6995220
2-benzyl-2-fluoro-3,4-dihydronaphthalen-1-one
CID 10777325
(2S)-2-[2,2-bis(benzenesulfonyl)ethyl]-2-fluoro-3,4-dihydronaphthalen-1-one
CID 134962241
6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carbonitrile
CID 70610370

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile?
The IUPAC name of (2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile (CID 102179145) is (2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile.
What is the SMILES notation for (2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile?
The canonical SMILES for (2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile is N#C[C@H](Cl)C[C@]1(C#N)CCc2ccccc2C1=O.
What is the InChIKey of (2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile?
The InChIKey is KQVWUPNBLRFJHL-RISCZKNCSA-N. The full InChI is InChI=1S/C14H11ClN2O/c15-11(8-16)7-14(9-17)6-5-10-3-1-2-4-12(10)13(14)18/h1-4,11H,5-7H2/t11-,14+/m1/s1.
What are the key properties of (2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile?
(2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile has a molecular weight of 258.71 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile is sourced from PubChem (CID 102179145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).