methyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C13H11F3N2O5 — CID 87332999

IUPACmethyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1C(=O)C(F)(F)F
InChIInChI=1S/C13H11F3N2O5/c1-23-11(19)10-5-7-2-3-9(18(21)22)4-8(7)6-17(10)12(20)13(14,15)16/h2-4,10H,5-6H2,1H3/t10-/m0/s1
InChIKeyZJOJVRVXRUZMNP-JTQLQIEISA-N
MW332.23 g/mol
LogP1.58
Rot. Bonds2

About methyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 87332999) has the molecular formula C13H11F3N2O5 and a molecular weight of 332.23 g/mol. Its IUPAC name is methyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID87332999
Molecular FormulaC13H11F3N2O5
Molecular Weight332.23 g/mol
Exact Mass332.06
IUPAC Namemethyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1C(=O)C(F)(F)F
InChIInChI=1S/C13H11F3N2O5/c1-23-11(19)10-5-7-2-3-9(18(21)22)4-8(7)6-17(10)12(20)13(14,15)16/h2-4,10H,5-6H2,1H3/t10-/m0/s1
InChIKeyZJOJVRVXRUZMNP-JTQLQIEISA-N
XLogP1.58
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 51.58
H-Bond Donors ≤ 50
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 (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 87332999) is methyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1C(=O)C(F)(F)F.
What is the InChIKey of methyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is ZJOJVRVXRUZMNP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H11F3N2O5/c1-23-11(19)10-5-7-2-3-9(18(21)22)4-8(7)6-17(10)12(20)13(14,15)16/h2-4,10H,5-6H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 332.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-7-nitro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 87332999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).