2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile

C23H20ClNO2 — CID 90923004

IUPAC2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile
SMILESCCc1ccc(-c2ccc(Cl)c(C#N)c2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C23H20ClNO2/c1-2-13-3-4-15(14-7-8-20(24)18(9-14)12-25)11-19(13)21-22(26)16-5-6-17(10-16)23(21)27/h3-4,7-9,11,16-17,21H,2,5-6,10H2,1H3/t16-,17+,21?
InChIKeyNZSSBGCNDAQMGC-QRTHJKPMSA-N
MW377.87 g/mol
LogP5.09
Rot. Bonds3

About 2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile

2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile (PubChem CID 90923004) has the molecular formula C23H20ClNO2 and a molecular weight of 377.87 g/mol. Its IUPAC name is 2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile
PubChem CID90923004
Molecular FormulaC23H20ClNO2
Molecular Weight377.87 g/mol
Exact Mass377.12
IUPAC Name2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile
SMILESCCc1ccc(-c2ccc(Cl)c(C#N)c2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C23H20ClNO2/c1-2-13-3-4-15(14-7-8-20(24)18(9-14)12-25)11-19(13)21-22(26)16-5-6-17(10-16)23(21)27/h3-4,7-9,11,16-17,21H,2,5-6,10H2,1H3/t16-,17+,21?
InChIKeyNZSSBGCNDAQMGC-QRTHJKPMSA-N
XLogP5.09
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.87
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91024110
(1R,5S)-3-[2-ethyl-5-(4-fluorophenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91369697
(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 91265950
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90726045
(1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90822543
(1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91212310
(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 123294870
(1S,5R)-3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91574456
(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90914639
(1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 123999273
3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione
CID 131731828
3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91080082

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile?
The IUPAC name of 2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile (CID 90923004) is 2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile.
What is the SMILES notation for 2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile?
The canonical SMILES for 2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile is CCc1ccc(-c2ccc(Cl)c(C#N)c2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of 2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile?
The InChIKey is NZSSBGCNDAQMGC-QRTHJKPMSA-N. The full InChI is InChI=1S/C23H20ClNO2/c1-2-13-3-4-15(14-7-8-20(24)18(9-14)12-25)11-19(13)21-22(26)16-5-6-17(10-16)23(21)27/h3-4,7-9,11,16-17,21H,2,5-6,10H2,1H3/t16-,17+,21?.
What are the key properties of 2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile?
2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile has a molecular weight of 377.87 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile is sourced from PubChem (CID 90923004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).