2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H12F2N2O4 — CID 139215424

IUPAC2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C16H12F2N2O4/c17-12-6-11(20(23)24)7-13(18)15(12)19-8-10-4-2-1-3-9(10)5-14(19)16(21)22/h1-4,6-7,14H,5,8H2,(H,21,22)
InChIKeyDZEOSLAQYYFCFT-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.89
Rot. Bonds3

About 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 139215424) has the molecular formula C16H12F2N2O4 and a molecular weight of 334.28 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID139215424
Molecular FormulaC16H12F2N2O4
Molecular Weight334.28 g/mol
Exact Mass334.08
IUPAC Name2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C16H12F2N2O4/c17-12-6-11(20(23)24)7-13(18)15(12)19-8-10-4-2-1-3-9(10)5-14(19)16(21)22/h1-4,6-7,14H,5,8H2,(H,21,22)
InChIKeyDZEOSLAQYYFCFT-UHFFFAOYSA-N
XLogP2.89
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 139215424) is 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1c1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DZEOSLAQYYFCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O4/c17-12-6-11(20(23)24)7-13(18)15(12)19-8-10-4-2-1-3-9(10)5-14(19)16(21)22/h1-4,6-7,14H,5,8H2,(H,21,22).
What are the key properties of 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 334.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 139215424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).