2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C17H14N2O5 — CID 4176101

IUPAC2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O5/c1-18-15(10-5-4-6-11(9-10)19(23)24)14(17(21)22)12-7-2-3-8-13(12)16(18)20/h2-9,14-15H,1H3,(H,21,22)
InChIKeyYTNIJYIHSZVZLC-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.59
Rot. Bonds3

About 2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 4176101) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID4176101
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O5/c1-18-15(10-5-4-6-11(9-10)19(23)24)14(17(21)22)12-7-2-3-8-13(12)16(18)20/h2-9,14-15H,1H3,(H,21,22)
InChIKeyYTNIJYIHSZVZLC-UHFFFAOYSA-N
XLogP2.59
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
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 2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 4176101) is 2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CN1C(=O)c2ccccc2C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is YTNIJYIHSZVZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-18-15(10-5-4-6-11(9-10)19(23)24)14(17(21)22)12-7-2-3-8-13(12)16(18)20/h2-9,14-15H,1H3,(H,21,22).
What are the key properties of 2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 326.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 4176101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).