[isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate

C23H15N3O6 — CID 3692437

IUPAC[isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate
SMILESO=C(OC(c1ccccc1)c1nccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H15N3O6/c27-23(17-12-18(25(28)29)14-19(13-17)26(30)31)32-22(16-7-2-1-3-8-16)21-20-9-5-4-6-15(20)10-11-24-21/h1-14,22H
InChIKeyBJENLVAGPSSPAG-UHFFFAOYSA-N
MW429.39 g/mol
LogP5.00
Rot. Bonds6

About [isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate

[isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate (PubChem CID 3692437) has the molecular formula C23H15N3O6 and a molecular weight of 429.39 g/mol. Its IUPAC name is [isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate
PubChem CID3692437
Molecular FormulaC23H15N3O6
Molecular Weight429.39 g/mol
Exact Mass429.10
IUPAC Name[isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate
SMILESO=C(OC(c1ccccc1)c1nccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C23H15N3O6/c27-23(17-12-18(25(28)29)14-19(13-17)26(30)31)32-22(16-7-2-1-3-8-16)21-20-9-5-4-6-15(20)10-11-24-21/h1-14,22H
InChIKeyBJENLVAGPSSPAG-UHFFFAOYSA-N
XLogP5.00
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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] 3,5-dinitrobenzoate?
The IUPAC name of [isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate (CID 3692437) is [isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate?
The canonical SMILES for [isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate is O=C(OC(c1ccccc1)c1nccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate?
The InChIKey is BJENLVAGPSSPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O6/c27-23(17-12-18(25(28)29)14-19(13-17)26(30)31)32-22(16-7-2-1-3-8-16)21-20-9-5-4-6-15(20)10-11-24-21/h1-14,22H.
What are the key properties of [isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate?
[isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate has a molecular weight of 429.39 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [isoquinolin-1-yl(phenyl)methyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 3692437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).