ethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C12H14N2O4 — CID 13406827

IUPACethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccc([N+](=O)[O-])cc2CN1
InChIInChI=1S/C12H14N2O4/c1-2-18-12(15)11-6-8-3-4-10(14(16)17)5-9(8)7-13-11/h3-5,11,13H,2,6-7H2,1H3
InChIKeyOEYGTTAKGQHREO-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.17
Rot. Bonds3

About ethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

ethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 13406827) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID13406827
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Nameethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccc([N+](=O)[O-])cc2CN1
InChIInChI=1S/C12H14N2O4/c1-2-18-12(15)11-6-8-3-4-10(14(16)17)5-9(8)7-13-11/h3-5,11,13H,2,6-7H2,1H3
InChIKeyOEYGTTAKGQHREO-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
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 ethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 13406827) is ethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccc([N+](=O)[O-])cc2CN1.
What is the InChIKey of ethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is OEYGTTAKGQHREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-18-12(15)11-6-8-3-4-10(14(16)17)5-9(8)7-13-11/h3-5,11,13H,2,6-7H2,1H3.
What are the key properties of ethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
ethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 13406827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).