(6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid

C10H12N2O3S — CID 174590139

IUPAC(6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid
SMILESO=Nc1ccc2c(c1)CCN(CS(=O)O)C2
InChIInChI=1S/C10H12N2O3S/c13-11-10-2-1-9-6-12(7-16(14)15)4-3-8(9)5-10/h1-2,5H,3-4,6-7H2,(H,14,15)
InChIKeyZXRQJINNWQLWQZ-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.62
Rot. Bonds3

About (6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid

(6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid (PubChem CID 174590139) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is (6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid.

Molecular Properties

Compound Name(6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid
PubChem CID174590139
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name(6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid
SMILESO=Nc1ccc2c(c1)CCN(CS(=O)O)C2
InChIInChI=1S/C10H12N2O3S/c13-11-10-2-1-9-6-12(7-16(14)15)4-3-8(9)5-10/h1-2,5H,3-4,6-7H2,(H,14,15)
InChIKeyZXRQJINNWQLWQZ-UHFFFAOYSA-N
XLogP1.62
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid?
The IUPAC name of (6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid (CID 174590139) is (6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid.
What is the SMILES notation for (6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid?
The canonical SMILES for (6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid is O=Nc1ccc2c(c1)CCN(CS(=O)O)C2.
What is the InChIKey of (6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid?
The InChIKey is ZXRQJINNWQLWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c13-11-10-2-1-9-6-12(7-16(14)15)4-3-8(9)5-10/h1-2,5H,3-4,6-7H2,(H,14,15).
What are the key properties of (6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid?
(6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid has a molecular weight of 240.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitroso-3,4-dihydro-1H-isoquinolin-2-yl)methanesulfinic acid is sourced from PubChem (CID 174590139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).