7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol

C11H11N2O2S2+ — CID 88965949

IUPAC7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol
SMILESO=Nc1ccc(O)c2sc(=[N+]3CCCC3)sc12
InChIInChI=1S/C11H10N2O2S2/c14-8-4-3-7(12-15)9-10(8)17-11(16-9)13-5-1-2-6-13/h3-4H,1-2,5-6H2/p+1
InChIKeyDKLOVUXYKXHZLE-UHFFFAOYSA-O
MW267.35 g/mol
LogP2.63
Rot. Bonds1

About 7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol

7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol (PubChem CID 88965949) has the molecular formula C11H11N2O2S2+ and a molecular weight of 267.35 g/mol. Its IUPAC name is 7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol.

Molecular Properties

Compound Name7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol
PubChem CID88965949
Molecular FormulaC11H11N2O2S2+
Molecular Weight267.35 g/mol
Exact Mass267.03
IUPAC Name7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol
SMILESO=Nc1ccc(O)c2sc(=[N+]3CCCC3)sc12
InChIInChI=1S/C11H10N2O2S2/c14-8-4-3-7(12-15)9-10(8)17-11(16-9)13-5-1-2-6-13/h3-4H,1-2,5-6H2/p+1
InChIKeyDKLOVUXYKXHZLE-UHFFFAOYSA-O
XLogP2.63
TPSA52.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol?
The IUPAC name of 7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol (CID 88965949) is 7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol.
What is the SMILES notation for 7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol?
The canonical SMILES for 7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol is O=Nc1ccc(O)c2sc(=[N+]3CCCC3)sc12.
What is the InChIKey of 7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol?
The InChIKey is DKLOVUXYKXHZLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10N2O2S2/c14-8-4-3-7(12-15)9-10(8)17-11(16-9)13-5-1-2-6-13/h3-4H,1-2,5-6H2/p+1.
What are the key properties of 7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol?
7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol has a molecular weight of 267.35 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol is sourced from PubChem (CID 88965949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).