6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline

C10H12N2O3 — CID 59585598

IUPAC6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc2c(c1[N+](=O)[O-])CCNC2
InChIInChI=1S/C10H12N2O3/c1-15-9-3-2-7-6-11-5-4-8(7)10(9)12(13)14/h2-3,11H,4-6H2,1H3
InChIKeyRXFMVJCQUZYHLG-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.25
Rot. Bonds2

About 6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline

6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 59585598) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline
PubChem CID59585598
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc2c(c1[N+](=O)[O-])CCNC2
InChIInChI=1S/C10H12N2O3/c1-15-9-3-2-7-6-11-5-4-8(7)10(9)12(13)14/h2-3,11H,4-6H2,1H3
InChIKeyRXFMVJCQUZYHLG-UHFFFAOYSA-N
XLogP1.25
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-ol
CID 83875098
6,7-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 83820244
6-methoxy-5-nitro-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 13186869
5-methoxy-6-methyl-1,2,3,4-tetrahydroisoquinoline
CID 83874749
5-methoxy-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 84656591
2-methoxy-1-nitro-9H-fluorene
CID 159208657
7-fluoro-5-methyl-6-nitro-1,2,3,4-tetrahydroisoquinoline
CID 168967020
6-ethoxy-5-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 160634725
5-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 106778058
8-fluoro-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 84657900
3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
CID 82583495
5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride
CID 177238657

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline (CID 59585598) is 6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline is COc1ccc2c(c1[N+](=O)[O-])CCNC2.
What is the InChIKey of 6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is RXFMVJCQUZYHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-15-9-3-2-7-6-11-5-4-8(7)10(9)12(13)14/h2-3,11H,4-6H2,1H3.
What are the key properties of 6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline?
6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 208.22 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 59585598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).