3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid

C12H16N2O5S — CID 58931818

IUPAC3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc2c(c1)CN(CCCS(=O)(=O)O)CC2
InChIInChI=1S/C12H16N2O5S/c15-14(16)12-3-2-10-4-6-13(9-11(10)8-12)5-1-7-20(17,18)19/h2-3,8H,1,4-7,9H2,(H,17,18,19)
InChIKeyIDXYTTQKXAXJNL-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.23
Rot. Bonds5

About 3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid

3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid (PubChem CID 58931818) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
PubChem CID58931818
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc2c(c1)CN(CCCS(=O)(=O)O)CC2
InChIInChI=1S/C12H16N2O5S/c15-14(16)12-3-2-10-4-6-13(9-11(10)8-12)5-1-7-20(17,18)19/h2-3,8H,1,4-7,9H2,(H,17,18,19)
InChIKeyIDXYTTQKXAXJNL-UHFFFAOYSA-N
XLogP1.23
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.23
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride
CID 141108484
2,4,5-trichloro-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 21091996
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
4-methyl-N-[5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]naphthalene-1-sulfonamide
CID 58859279
5-bromo-2-methoxy-N-[4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
CID 21092197
2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
CID 19872049
2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 75438062
3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 143275319
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 19094007
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963

Frequently Asked Questions

What is the IUPAC name of 3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid (CID 58931818) is 3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid is O=[N+]([O-])c1ccc2c(c1)CN(CCCS(=O)(=O)O)CC2.
What is the InChIKey of 3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid?
The InChIKey is IDXYTTQKXAXJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c15-14(16)12-3-2-10-4-6-13(9-11(10)8-12)5-1-7-20(17,18)19/h2-3,8H,1,4-7,9H2,(H,17,18,19).
What are the key properties of 3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid?
3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid has a molecular weight of 300.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid is sourced from PubChem (CID 58931818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).