(1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline

C10H12N2O2 — CID 130715072

IUPAC(1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESC[C@H]1NCCc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C10H12N2O2/c1-7-10-8(5-6-11-7)3-2-4-9(10)12(13)14/h2-4,7,11H,5-6H2,1H3/t7-/m1/s1
InChIKeyPNTNJYJHAZKNBL-SSDOTTSWSA-N
MW192.22 g/mol
LogP1.80
Rot. Bonds1

About (1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline

(1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 130715072) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is (1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline
PubChem CID130715072
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name(1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESC[C@H]1NCCc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C10H12N2O2/c1-7-10-8(5-6-11-7)3-2-4-9(10)12(13)14/h2-4,7,11H,5-6H2,1H3/t7-/m1/s1
InChIKeyPNTNJYJHAZKNBL-SSDOTTSWSA-N
XLogP1.80
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130704024
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 96972246
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
CID 121229284
[(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol
CID 131098139
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
CID 71432349
4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol
CID 16637957
6-chloro-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 84690749
(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 761155
5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
CID 50877055
1-(2,4-dinitrophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 155541048
2-bromo-7-nitro-2,3-dihydro-1H-indole
CID 18519584

Frequently Asked Questions

What is the IUPAC name of (1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline (CID 130715072) is (1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline is C[C@H]1NCCc2cccc([N+](=O)[O-])c21.
What is the InChIKey of (1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is PNTNJYJHAZKNBL-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-7-10-8(5-6-11-7)3-2-4-9(10)12(13)14/h2-4,7,11H,5-6H2,1H3/t7-/m1/s1.
What are the key properties of (1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline?
(1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 192.22 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 130715072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).