1-nitrospiro[3H-indole-2,2'-thiochromene]

C16H12N2O2S — CID 57052720

IUPAC1-nitrospiro[3H-indole-2,2'-thiochromene]
SMILESO=[N+]([O-])N1c2ccccc2CC12C=Cc1ccccc1S2
InChIInChI=1S/C16H12N2O2S/c19-18(20)17-14-7-3-1-6-13(14)11-16(17)10-9-12-5-2-4-8-15(12)21-16/h1-10H,11H2
InChIKeyRNESGRRJNUJISU-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.76
Rot. Bonds1

About 1-nitrospiro[3H-indole-2,2'-thiochromene]

1-nitrospiro[3H-indole-2,2'-thiochromene] (PubChem CID 57052720) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-nitrospiro[3H-indole-2,2'-thiochromene].

Molecular Properties

Compound Name1-nitrospiro[3H-indole-2,2'-thiochromene]
PubChem CID57052720
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name1-nitrospiro[3H-indole-2,2'-thiochromene]
SMILESO=[N+]([O-])N1c2ccccc2CC12C=Cc1ccccc1S2
InChIInChI=1S/C16H12N2O2S/c19-18(20)17-14-7-3-1-6-13(14)11-16(17)10-9-12-5-2-4-8-15(12)21-16/h1-10H,11H2
InChIKeyRNESGRRJNUJISU-UHFFFAOYSA-N
XLogP3.76
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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spiro[1,3-dihydroindole-2,2'-thiochromene];stilbene
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1,3,3-trimethyl-4H-quinolin-2-one
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1-[2-(2-nitrophenyl)phenyl]-3H-indol-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-nitrospiro[3H-indole-2,2'-thiochromene]?
The IUPAC name of 1-nitrospiro[3H-indole-2,2'-thiochromene] (CID 57052720) is 1-nitrospiro[3H-indole-2,2'-thiochromene].
What is the SMILES notation for 1-nitrospiro[3H-indole-2,2'-thiochromene]?
The canonical SMILES for 1-nitrospiro[3H-indole-2,2'-thiochromene] is O=[N+]([O-])N1c2ccccc2CC12C=Cc1ccccc1S2.
What is the InChIKey of 1-nitrospiro[3H-indole-2,2'-thiochromene]?
The InChIKey is RNESGRRJNUJISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-18(20)17-14-7-3-1-6-13(14)11-16(17)10-9-12-5-2-4-8-15(12)21-16/h1-10H,11H2.
What are the key properties of 1-nitrospiro[3H-indole-2,2'-thiochromene]?
1-nitrospiro[3H-indole-2,2'-thiochromene] has a molecular weight of 296.35 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrospiro[3H-indole-2,2'-thiochromene] is sourced from PubChem (CID 57052720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).