[isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate

C23H16N2O4 — CID 4592412

IUPAC[isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate
SMILESO=C(OC(c1ccccc1)c1nccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H16N2O4/c26-23(18-10-6-11-19(15-18)25(27)28)29-22(17-8-2-1-3-9-17)21-20-12-5-4-7-16(20)13-14-24-21/h1-15,22H
InChIKeyCDZJZVDYUILCKW-UHFFFAOYSA-N
MW384.39 g/mol
LogP5.09
Rot. Bonds5

About [isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate

[isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate (PubChem CID 4592412) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is [isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate
PubChem CID4592412
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name[isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate
SMILESO=C(OC(c1ccccc1)c1nccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H16N2O4/c26-23(18-10-6-11-19(15-18)25(27)28)29-22(17-8-2-1-3-9-17)21-20-12-5-4-7-16(20)13-14-24-21/h1-15,22H
InChIKeyCDZJZVDYUILCKW-UHFFFAOYSA-N
XLogP5.09
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.39
LogP ≤ 55.09
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 [isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate?
The IUPAC name of [isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate (CID 4592412) is [isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate.
What is the SMILES notation for [isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate?
The canonical SMILES for [isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate is O=C(OC(c1ccccc1)c1nccc2ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate?
The InChIKey is CDZJZVDYUILCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4/c26-23(18-10-6-11-19(15-18)25(27)28)29-22(17-8-2-1-3-9-17)21-20-12-5-4-7-16(20)13-14-24-21/h1-15,22H.
What are the key properties of [isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate?
[isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate has a molecular weight of 384.39 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate is sourced from PubChem (CID 4592412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).