3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline

C10H12N2O2 — CID 15407445

IUPAC3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESCC1Cc2ccc([N+](=O)[O-])cc2CN1
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
InChIKeyOTVSEAHLIUCIKT-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.63
Rot. Bonds1

About 3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline

3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 15407445) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
PubChem CID15407445
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESCC1Cc2ccc([N+](=O)[O-])cc2CN1
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
InChIKeyOTVSEAHLIUCIKT-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline (CID 15407445) is 3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline is CC1Cc2ccc([N+](=O)[O-])cc2CN1.
What is the InChIKey of 3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is OTVSEAHLIUCIKT-UHFFFAOYSA-N. 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.
What are the key properties of 3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline?
3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 192.22 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 15407445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).