5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one

C10H8N2O3S2 — CID 2966150

IUPAC5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C12SCCS2
InChIInChI=1S/C10H8N2O3S2/c13-9-10(16-3-4-17-10)7-5-6(12(14)15)1-2-8(7)11-9/h1-2,5H,3-4H2,(H,11,13)
InChIKeyCZXFHLSBHJOKNR-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.18
Rot. Bonds1

About 5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one

5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one (PubChem CID 2966150) has the molecular formula C10H8N2O3S2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
PubChem CID2966150
Molecular FormulaC10H8N2O3S2
Molecular Weight268.32 g/mol
Exact Mass268.00
IUPAC Name5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C12SCCS2
InChIInChI=1S/C10H8N2O3S2/c13-9-10(16-3-4-17-10)7-5-6(12(14)15)1-2-8(7)11-9/h1-2,5H,3-4H2,(H,11,13)
InChIKeyCZXFHLSBHJOKNR-UHFFFAOYSA-N
XLogP2.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585
(3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one
CID 7455459
5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one
CID 106702245
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one
CID 22019375
5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one
CID 3921071
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one
CID 2966203
(1'S,3S,5'S)-1'-acetyl-5'-methyl-5-nitrospiro[1H-indole-3,7'-6,8-dioxabicyclo[3.2.1]octane]-2-one
CID 177464265
4-chloro-4-methyl-6-nitro-1H-quinazoline
CID 163433391
methyl 1'-methyl-5-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carboxylate
CID 4913121

Frequently Asked Questions

What is the IUPAC name of 5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one?
The IUPAC name of 5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one (CID 2966150) is 5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one.
What is the SMILES notation for 5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one?
The canonical SMILES for 5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one is O=C1Nc2ccc([N+](=O)[O-])cc2C12SCCS2.
What is the InChIKey of 5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one?
The InChIKey is CZXFHLSBHJOKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S2/c13-9-10(16-3-4-17-10)7-5-6(12(14)15)1-2-8(7)11-9/h1-2,5H,3-4H2,(H,11,13).
What are the key properties of 5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one?
5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one has a molecular weight of 268.32 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one is sourced from PubChem (CID 2966150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).