3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate

C16H9N2O5- — CID 137290389

IUPAC3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1[nH]c(=O)c2ccccc2c1[O-]
InChIInChI=1S/C16H10N2O5/c19-14(9-5-7-10(8-6-9)18(22)23)13-15(20)11-3-1-2-4-12(11)16(21)17-13/h1-8,20H,(H,17,21)/p-1
InChIKeyFKTDRZGDPVPMDH-UHFFFAOYSA-M
MW309.26 g/mol
LogP1.74
Rot. Bonds3

About 3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate

3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate (PubChem CID 137290389) has the molecular formula C16H9N2O5- and a molecular weight of 309.26 g/mol. Its IUPAC name is 3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate.

Molecular Properties

Compound Name3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate
PubChem CID137290389
Molecular FormulaC16H9N2O5-
Molecular Weight309.26 g/mol
Exact Mass309.05
IUPAC Name3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1[nH]c(=O)c2ccccc2c1[O-]
InChIInChI=1S/C16H10N2O5/c19-14(9-5-7-10(8-6-9)18(22)23)13-15(20)11-3-1-2-4-12(11)16(21)17-13/h1-8,20H,(H,17,21)/p-1
InChIKeyFKTDRZGDPVPMDH-UHFFFAOYSA-M
XLogP1.74
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
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 3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate?
The IUPAC name of 3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate (CID 137290389) is 3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate.
What is the SMILES notation for 3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate?
The canonical SMILES for 3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate is O=C(c1ccc([N+](=O)[O-])cc1)c1[nH]c(=O)c2ccccc2c1[O-].
What is the InChIKey of 3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate?
The InChIKey is FKTDRZGDPVPMDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10N2O5/c19-14(9-5-7-10(8-6-9)18(22)23)13-15(20)11-3-1-2-4-12(11)16(21)17-13/h1-8,20H,(H,17,21)/p-1.
What are the key properties of 3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate?
3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate has a molecular weight of 309.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrobenzoyl)-1-oxo-2H-isoquinolin-4-olate is sourced from PubChem (CID 137290389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).