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

C17H14F2N2O5 — CID 139215428

IUPACmethyl 2-(2,6-difluoro-4-nitrophenyl)-1-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2C(O)N1c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H14F2N2O5/c1-26-17(23)14-6-9-4-2-3-5-11(9)16(22)20(14)15-12(18)7-10(21(24)25)8-13(15)19/h2-5,7-8,14,16,22H,6H2,1H3
InChIKeyPBVRHKULDGKCKD-UHFFFAOYSA-N
MW364.30 g/mol
LogP2.47
Rot. Bonds3

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

methyl 2-(2,6-difluoro-4-nitrophenyl)-1-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 139215428) has the molecular formula C17H14F2N2O5 and a molecular weight of 364.30 g/mol. Its IUPAC name is methyl 2-(2,6-difluoro-4-nitrophenyl)-1-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,6-difluoro-4-nitrophenyl)-1-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID139215428
Molecular FormulaC17H14F2N2O5
Molecular Weight364.30 g/mol
Exact Mass364.09
IUPAC Namemethyl 2-(2,6-difluoro-4-nitrophenyl)-1-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2C(O)N1c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H14F2N2O5/c1-26-17(23)14-6-9-4-2-3-5-11(9)16(22)20(14)15-12(18)7-10(21(24)25)8-13(15)19/h2-5,7-8,14,16,22H,6H2,1H3
InChIKeyPBVRHKULDGKCKD-UHFFFAOYSA-N
XLogP2.47
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-difluoro-4-nitrophenyl)-1-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(2,6-difluoro-4-nitrophenyl)-1-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 139215428) is methyl 2-(2,6-difluoro-4-nitrophenyl)-1-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(2,6-difluoro-4-nitrophenyl)-1-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(2,6-difluoro-4-nitrophenyl)-1-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2C(O)N1c1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-(2,6-difluoro-4-nitrophenyl)-1-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is PBVRHKULDGKCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O5/c1-26-17(23)14-6-9-4-2-3-5-11(9)16(22)20(14)15-12(18)7-10(21(24)25)8-13(15)19/h2-5,7-8,14,16,22H,6H2,1H3.
What are the key properties of methyl 2-(2,6-difluoro-4-nitrophenyl)-1-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-(2,6-difluoro-4-nitrophenyl)-1-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 364.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-difluoro-4-nitrophenyl)-1-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 139215428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).