(2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile

C13H9ClN2O — CID 134833139

IUPAC(2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile
SMILESN#C[C@H](Cl)C[C@@]1(C#N)Cc2ccccc2C1=O
InChIInChI=1S/C13H9ClN2O/c14-10(7-15)6-13(8-16)5-9-3-1-2-4-11(9)12(13)17/h1-4,10H,5-6H2/t10-,13-/m1/s1
InChIKeySJULVJJUCVBSAQ-ZWNOBZJWSA-N
MW244.68 g/mol
LogP2.46
Rot. Bonds2

About (2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile

(2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile (PubChem CID 134833139) has the molecular formula C13H9ClN2O and a molecular weight of 244.68 g/mol. Its IUPAC name is (2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile.

Molecular Properties

Compound Name(2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile
PubChem CID134833139
Molecular FormulaC13H9ClN2O
Molecular Weight244.68 g/mol
Exact Mass244.04
IUPAC Name(2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile
SMILESN#C[C@H](Cl)C[C@@]1(C#N)Cc2ccccc2C1=O
InChIInChI=1S/C13H9ClN2O/c14-10(7-15)6-13(8-16)5-9-3-1-2-4-11(9)12(13)17/h1-4,10H,5-6H2/t10-,13-/m1/s1
InChIKeySJULVJJUCVBSAQ-ZWNOBZJWSA-N
XLogP2.46
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.46
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

(2S)-2-[(2R)-2-chloro-2-cyanoethyl]-1-oxo-3,4-dihydronaphthalene-2-carbonitrile
CID 102179145
2-[(3S)-3-chloro-3-cyanopropyl]-3-oxo-1H-indene-2-carbonitrile
CID 135053823
2-(2-methyl-3-oxo-1H-inden-2-yl)acetonitrile
CID 122218044
2-fluoro-2-(2-methylpropyl)-3H-inden-1-one
CID 59717541
3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile
CID 59542257
azanide;[(2R)-2-benzyl-2-cyano-3H-inden-1-ylidene]azanide;nickel(2+);phosphane
CID 164674018
2-(9H-fluoren-1-yl)-3-oxo-1H-indene-2-carbonitrile
CID 162516878
(2R,3'S)-3'-propan-2-ylspiro[3H-indene-2,2'-oxirane]-1-one
CID 102246786
2,2-diethoxy-3H-inden-1-one
CID 11557601
2,2-bis(trifluoromethyl)-3H-inden-1-one
CID 10015841
1-oxospiro[2,4-dihydronaphthalene-3,1'-cyclopentane]-2-carbonitrile
CID 576312
(2R,3'R)-3'-phenylspiro[3H-indene-2,2'-oxirane]-1-one
CID 736601

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile?
The IUPAC name of (2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile (CID 134833139) is (2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile.
What is the SMILES notation for (2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile?
The canonical SMILES for (2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile is N#C[C@H](Cl)C[C@@]1(C#N)Cc2ccccc2C1=O.
What is the InChIKey of (2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile?
The InChIKey is SJULVJJUCVBSAQ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H9ClN2O/c14-10(7-15)6-13(8-16)5-9-3-1-2-4-11(9)12(13)17/h1-4,10H,5-6H2/t10-,13-/m1/s1.
What are the key properties of (2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile?
(2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile has a molecular weight of 244.68 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-2-chloro-2-cyanoethyl]-3-oxo-1H-indene-2-carbonitrile is sourced from PubChem (CID 134833139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).