methyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C17H14F2N2O4 — CID 72697897

IUPACmethyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H14F2N2O4/c1-25-17(22)15-6-10-4-2-3-5-11(10)9-20(15)16-13(18)7-12(21(23)24)8-14(16)19/h2-5,7-8,15H,6,9H2,1H3
InChIKeyPSCRTAZHHWRMNB-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.98
Rot. Bonds3

About methyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 72697897) has the molecular formula C17H14F2N2O4 and a molecular weight of 348.31 g/mol. Its IUPAC name is methyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID72697897
Molecular FormulaC17H14F2N2O4
Molecular Weight348.31 g/mol
Exact Mass348.09
IUPAC Namemethyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H14F2N2O4/c1-25-17(22)15-6-10-4-2-3-5-11(10)9-20(15)16-13(18)7-12(21(23)24)8-14(16)19/h2-5,7-8,15H,6,9H2,1H3
InChIKeyPSCRTAZHHWRMNB-UHFFFAOYSA-N
XLogP2.98
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.98
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 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 72697897) is methyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1c1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is PSCRTAZHHWRMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O4/c1-25-17(22)15-6-10-4-2-3-5-11(10)9-20(15)16-13(18)7-12(21(23)24)8-14(16)19/h2-5,7-8,15H,6,9H2,1H3.
What are the key properties of methyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 348.31 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 72697897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).