methyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

C12H14N2O4 — CID 11010368

IUPACmethyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
SMILESCOC(=O)CC1NCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H14N2O4/c1-18-12(15)7-11-10-6-9(14(16)17)3-2-8(10)4-5-13-11/h2-3,6,11,13H,4-5,7H2,1H3
InChIKeyASKLBUDTIXARPK-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.34
Rot. Bonds3

About methyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

methyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate (PubChem CID 11010368) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
PubChem CID11010368
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
SMILESCOC(=O)CC1NCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H14N2O4/c1-18-12(15)7-11-10-6-9(14(16)17)3-2-8(10)4-5-13-11/h2-3,6,11,13H,4-5,7H2,1H3
InChIKeyASKLBUDTIXARPK-UHFFFAOYSA-N
XLogP1.34
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.34
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
The IUPAC name of methyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate (CID 11010368) is methyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate.
What is the SMILES notation for methyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
The canonical SMILES for methyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate is COC(=O)CC1NCCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
The InChIKey is ASKLBUDTIXARPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-18-12(15)7-11-10-6-9(14(16)17)3-2-8(10)4-5-13-11/h2-3,6,11,13H,4-5,7H2,1H3.
What are the key properties of methyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
methyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate has a molecular weight of 250.25 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate is sourced from PubChem (CID 11010368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).