3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one

C16H12N2O3 — CID 90203030

IUPAC3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one
SMILESCc1ccc(-c2cc3c([N+](=O)[O-])cccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H12N2O3/c1-10-5-7-11(8-6-10)14-9-13-12(16(19)17-14)3-2-4-15(13)18(20)21/h2-9H,1H3,(H,17,19)
InChIKeyVJKNDMZQABWVMK-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.41
Rot. Bonds2

About 3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one

3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one (PubChem CID 90203030) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one
PubChem CID90203030
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one
SMILESCc1ccc(-c2cc3c([N+](=O)[O-])cccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H12N2O3/c1-10-5-7-11(8-6-10)14-9-13-12(16(19)17-14)3-2-4-15(13)18(20)21/h2-9H,1H3,(H,17,19)
InChIKeyVJKNDMZQABWVMK-UHFFFAOYSA-N
XLogP3.41
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylphenyl)-5-nitro-2H-isoquinolin-1-one?
The IUPAC name of 3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one (CID 90203030) is 3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one?
The canonical SMILES for 3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one is Cc1ccc(-c2cc3c([N+](=O)[O-])cccc3c(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one?
The InChIKey is VJKNDMZQABWVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-10-5-7-11(8-6-10)14-9-13-12(16(19)17-14)3-2-4-15(13)18(20)21/h2-9H,1H3,(H,17,19).
What are the key properties of 3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one?
3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one has a molecular weight of 280.28 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one is sourced from PubChem (CID 90203030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).