3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone

C20H16N2O4 — CID 27659581

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCc2ccccc2C1
InChIInChI=1S/C20H16N2O4/c23-20(21-12-11-14-3-1-2-4-16(14)13-21)19-10-9-18(26-19)15-5-7-17(8-6-15)22(24)25/h1-10H,11-13H2
InChIKeyXAPSINUNBDPEQI-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.05
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone (PubChem CID 27659581) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone
PubChem CID27659581
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCc2ccccc2C1
InChIInChI=1S/C20H16N2O4/c23-20(21-12-11-14-3-1-2-4-16(14)13-21)19-10-9-18(26-19)15-5-7-17(8-6-15)22(24)25/h1-10H,11-13H2
InChIKeyXAPSINUNBDPEQI-UHFFFAOYSA-N
XLogP4.05
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
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 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone (CID 27659581) is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone is O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone?
The InChIKey is XAPSINUNBDPEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c23-20(21-12-11-14-3-1-2-4-16(14)13-21)19-10-9-18(26-19)15-5-7-17(8-6-15)22(24)25/h1-10H,11-13H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone has a molecular weight of 348.36 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone is sourced from PubChem (CID 27659581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).