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

C17H12F2N2O4 — CID 72697900

IUPACmethyl 2-(2,6-difluoro-4-nitrophenyl)-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2CN1c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H12F2N2O4/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/h2-8H,9H2,1H3
InChIKeyDSORTRGUDMZVEB-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.41
Rot. Bonds3

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

methyl 2-(2,6-difluoro-4-nitrophenyl)-1H-isoquinoline-3-carboxylate (PubChem CID 72697900) has the molecular formula C17H12F2N2O4 and a molecular weight of 346.29 g/mol. Its IUPAC name is methyl 2-(2,6-difluoro-4-nitrophenyl)-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,6-difluoro-4-nitrophenyl)-1H-isoquinoline-3-carboxylate
PubChem CID72697900
Molecular FormulaC17H12F2N2O4
Molecular Weight346.29 g/mol
Exact Mass346.08
IUPAC Namemethyl 2-(2,6-difluoro-4-nitrophenyl)-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=Cc2ccccc2CN1c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H12F2N2O4/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/h2-8H,9H2,1H3
InChIKeyDSORTRGUDMZVEB-UHFFFAOYSA-N
XLogP3.41
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.41
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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Related Compounds

Methyl 3-benzyl-6,7-difluoro-1,4-dioxido-quinoxaline-1,4-diium-2-carboxylate
CID 3012523
methyl 1-benzyl-6-nitro-2H-quinoline-3-carboxylate
CID 72701525
methyl 1-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-nitro-2H-quinoline-3-carboxylate
CID 72701529
methyl 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 72697897
methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
CID 20667418
2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate
CID 54147521
ethyl 2-[N-[(2,4-difluorophenyl)methyl]-2-methyl-4-nitroanilino]prop-2-enoate
CID 142911447
methyl 2-(4-nitrophenyl)-1H-isoquinoline-3-carboxylate
CID 72697898
methyl 2-(2-bromo-4-nitrophenyl)-1H-isoquinoline-3-carboxylate
CID 72697899
methyl (2R,3S)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
CID 101242655
methyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate
CID 101242657
methyl (3R)-1-(4-nitrophenyl)-2,3-diphenyl-2,3-dihydropyrrole-5-carboxylate
CID 135067794

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-difluoro-4-nitrophenyl)-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(2,6-difluoro-4-nitrophenyl)-1H-isoquinoline-3-carboxylate (CID 72697900) is methyl 2-(2,6-difluoro-4-nitrophenyl)-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(2,6-difluoro-4-nitrophenyl)-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(2,6-difluoro-4-nitrophenyl)-1H-isoquinoline-3-carboxylate is COC(=O)C1=Cc2ccccc2CN1c1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-(2,6-difluoro-4-nitrophenyl)-1H-isoquinoline-3-carboxylate?
The InChIKey is DSORTRGUDMZVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O4/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/h2-8H,9H2,1H3.
What are the key properties of methyl 2-(2,6-difluoro-4-nitrophenyl)-1H-isoquinoline-3-carboxylate?
methyl 2-(2,6-difluoro-4-nitrophenyl)-1H-isoquinoline-3-carboxylate has a molecular weight of 346.29 g/mol, XLogP of 3.41, 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)-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 72697900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).