2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid

C17H12N2O4 — CID 12851866

IUPAC2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(-c3ccc([N+](=O)[O-])cc3)nccc12
InChIInChI=1S/C17H12N2O4/c20-16(21)10-12-2-1-3-15-14(12)8-9-18-17(15)11-4-6-13(7-5-11)19(22)23/h1-9H,10H2,(H,20,21)
InChIKeyFYXFPSCJSMGQLE-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.44
Rot. Bonds4

About 2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid

2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid (PubChem CID 12851866) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid
PubChem CID12851866
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(-c3ccc([N+](=O)[O-])cc3)nccc12
InChIInChI=1S/C17H12N2O4/c20-16(21)10-12-2-1-3-15-14(12)8-9-18-17(15)11-4-6-13(7-5-11)19(22)23/h1-9H,10H2,(H,20,21)
InChIKeyFYXFPSCJSMGQLE-UHFFFAOYSA-N
XLogP3.44
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.44
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-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid?
The IUPAC name of 2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid (CID 12851866) is 2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid?
The canonical SMILES for 2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid is O=C(O)Cc1cccc2c(-c3ccc([N+](=O)[O-])cc3)nccc12.
What is the InChIKey of 2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid?
The InChIKey is FYXFPSCJSMGQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-16(21)10-12-2-1-3-15-14(12)8-9-18-17(15)11-4-6-13(7-5-11)19(22)23/h1-9H,10H2,(H,20,21).
What are the key properties of 2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid?
2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid has a molecular weight of 308.29 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-nitrophenyl)isoquinolin-5-yl]acetic acid is sourced from PubChem (CID 12851866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).