(1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile

C15H12N2O — CID 127053093

IUPAC(1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile
SMILESN#CC1[C@@H]2C=C[C@@H](C2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C15H12N2O/c16-8-12-9-5-6-10(7-9)15(12)11-3-1-2-4-13(11)17-14(15)18/h1-6,9-10,12H,7H2,(H,17,18)/t9-,10+,12?,15?/m1/s1
InChIKeyCEYYUSRMTXYKIV-ITCPLBBVSA-N
MW236.27 g/mol
LogP2.22
Rot. Bonds

About (1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile

(1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile (PubChem CID 127053093) has the molecular formula C15H12N2O and a molecular weight of 236.27 g/mol. Its IUPAC name is (1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile.

Molecular Properties

Compound Name(1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile
PubChem CID127053093
Molecular FormulaC15H12N2O
Molecular Weight236.27 g/mol
Exact Mass236.09
IUPAC Name(1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile
SMILESN#CC1[C@@H]2C=C[C@@H](C2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C15H12N2O/c16-8-12-9-5-6-10(7-9)15(12)11-3-1-2-4-13(11)17-14(15)18/h1-6,9-10,12H,7H2,(H,17,18)/t9-,10+,12?,15?/m1/s1
InChIKeyCEYYUSRMTXYKIV-ITCPLBBVSA-N
XLogP2.22
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6'-(4-chlorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 5311574
5-methyl-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarbonitrile
CID 163838439
(1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile
CID 11859182
2'-imino-2,5'-dioxospiro[1H-indole-3,4'-3,7-dihydrofuro[3,4-b]pyran]-3'-carbonitrile
CID 139214645
spiro[1H-indole-3,1'-cyclopropane]-2-one;hydrochloride
CID 141126988
2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetonitrile
CID 11658413
5-chloro-6'-(4-fluorobenzoyl)spiro[1H-indole-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 4974515
2'-morpholin-4-yl-2,4',7'-trioxospiro[1H-indole-3,5'-6,8-dihydro-4aH-pyrido[2,3-d]pyrimidine]-6'-carbonitrile
CID 137266944
5-[2-oxo-3-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-yl)-1H-indol-3-yl]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 12035129
3,3-dichloro-1H-indol-2-one
CID 719018
(3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile
CID 7103481
(3S,4'S)-2-oxo-3'-sulfanylidenespiro[1H-indole-3,1'-2,4,5,6,7,8-hexahydroisoquinoline]-4'-carbonitrile
CID 7057581

Frequently Asked Questions

What is the IUPAC name of (1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile?
The IUPAC name of (1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile (CID 127053093) is (1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile.
What is the SMILES notation for (1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile?
The canonical SMILES for (1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile is N#CC1[C@@H]2C=C[C@@H](C2)C12C(=O)Nc1ccccc12.
What is the InChIKey of (1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile?
The InChIKey is CEYYUSRMTXYKIV-ITCPLBBVSA-N. The full InChI is InChI=1S/C15H12N2O/c16-8-12-9-5-6-10(7-9)15(12)11-3-1-2-4-13(11)17-14(15)18/h1-6,9-10,12H,7H2,(H,17,18)/t9-,10+,12?,15?/m1/s1.
What are the key properties of (1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile?
(1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile has a molecular weight of 236.27 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'R)-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carbonitrile is sourced from PubChem (CID 127053093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).