2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

C19H17BrN2O5 — CID 66987697

IUPAC2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccc([N+](=O)[O-])cc2C(=O)N(CCCBr)C1c1ccccc1
InChIInChI=1S/C19H17BrN2O5/c20-9-4-10-21-17(12-5-2-1-3-6-12)16(19(24)25)14-8-7-13(22(26)27)11-15(14)18(21)23/h1-3,5-8,11,16-17H,4,9-10H2,(H,24,25)
InChIKeyJAUQUQFWSYYUCE-UHFFFAOYSA-N
MW433.26 g/mol
LogP3.75
Rot. Bonds6

About 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 66987697) has the molecular formula C19H17BrN2O5 and a molecular weight of 433.26 g/mol. Its IUPAC name is 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID66987697
Molecular FormulaC19H17BrN2O5
Molecular Weight433.26 g/mol
Exact Mass432.03
IUPAC Name2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccc([N+](=O)[O-])cc2C(=O)N(CCCBr)C1c1ccccc1
InChIInChI=1S/C19H17BrN2O5/c20-9-4-10-21-17(12-5-2-1-3-6-12)16(19(24)25)14-8-7-13(22(26)27)11-15(14)18(21)23/h1-3,5-8,11,16-17H,4,9-10H2,(H,24,25)
InChIKeyJAUQUQFWSYYUCE-UHFFFAOYSA-N
XLogP3.75
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 66987697) is 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccc([N+](=O)[O-])cc2C(=O)N(CCCBr)C1c1ccccc1.
What is the InChIKey of 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is JAUQUQFWSYYUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O5/c20-9-4-10-21-17(12-5-2-1-3-6-12)16(19(24)25)14-8-7-13(22(26)27)11-15(14)18(21)23/h1-3,5-8,11,16-17H,4,9-10H2,(H,24,25).
What are the key properties of 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 433.26 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 66987697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).