(3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium

C10H13N2O2+ — CID 132599419

IUPAC(3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESC[C@@H]1Cc2ccc([N+](=O)[O-])cc2C[NH2+]1
InChIInChI=1S/C10H12N2O2/c1-7-4-8-2-3-10(12(13)14)5-9(8)6-11-7/h2-3,5,7,11H,4,6H2,1H3/p+1/t7-/m1/s1
InChIKeyOTVSEAHLIUCIKT-SSDOTTSWSA-O
MW193.23 g/mol
LogP0.60
Rot. Bonds1

About (3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium

(3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 132599419) has the molecular formula C10H13N2O2+ and a molecular weight of 193.23 g/mol. Its IUPAC name is (3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID132599419
Molecular FormulaC10H13N2O2+
Molecular Weight193.23 g/mol
Exact Mass193.10
IUPAC Name(3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESC[C@@H]1Cc2ccc([N+](=O)[O-])cc2C[NH2+]1
InChIInChI=1S/C10H12N2O2/c1-7-4-8-2-3-10(12(13)14)5-9(8)6-11-7/h2-3,5,7,11H,4,6H2,1H3/p+1/t7-/m1/s1
InChIKeyOTVSEAHLIUCIKT-SSDOTTSWSA-O
XLogP0.60
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

(2S)-5-nitro-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 56972107
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542
(2R)-2-methyl-5-nitro-2,3-dihydroinden-1-one
CID 124630134
(1R)-1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 59952045
2,6-dinitro-9H-fluorene
CID 3582885
2-methyl-6-nitro-2,3-dihydro-1H-inden-1-ol
CID 142039244
N,N-dimethyl-7-nitro-9H-fluoren-2-amine
CID 3762473
2-methyl-5-nitro-2,3-dihydroindol-1-amine
CID 154151667
3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 10242083
6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 86114706
(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 10798306
CID 177384044
CID 177384044

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 132599419) is (3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium is C[C@@H]1Cc2ccc([N+](=O)[O-])cc2C[NH2+]1.
What is the InChIKey of (3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is OTVSEAHLIUCIKT-SSDOTTSWSA-O. The full InChI is InChI=1S/C10H12N2O2/c1-7-4-8-2-3-10(12(13)14)5-9(8)6-11-7/h2-3,5,7,11H,4,6H2,1H3/p+1/t7-/m1/s1.
What are the key properties of (3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium?
(3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 193.23 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 132599419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).