[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate

C14H14N2O5 — CID 59515745

IUPAC[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate
SMILESCC(=O)OC[C@@H](C)n1ccc2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C14H14N2O5/c1-9(8-21-10(2)17)15-7-6-11-12(14(15)18)4-3-5-13(11)16(19)20/h3-7,9H,8H2,1-2H3/t9-/m1/s1
InChIKeyQMRQUQAKSACNBL-SECBINFHSA-N
MW290.28 g/mol
LogP2.03
Rot. Bonds4

About [(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate

[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate (PubChem CID 59515745) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is [(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate.

Molecular Properties

Compound Name[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate
PubChem CID59515745
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate
SMILESCC(=O)OC[C@@H](C)n1ccc2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C14H14N2O5/c1-9(8-21-10(2)17)15-7-6-11-12(14(15)18)4-3-5-13(11)16(19)20/h3-7,9H,8H2,1-2H3/t9-/m1/s1
InChIKeyQMRQUQAKSACNBL-SECBINFHSA-N
XLogP2.03
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate?
The IUPAC name of [(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate (CID 59515745) is [(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate.
What is the SMILES notation for [(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate?
The canonical SMILES for [(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate is CC(=O)OC[C@@H](C)n1ccc2c([N+](=O)[O-])cccc2c1=O.
What is the InChIKey of [(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate?
The InChIKey is QMRQUQAKSACNBL-SECBINFHSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-9(8-21-10(2)17)15-7-6-11-12(14(15)18)4-3-5-13(11)16(19)20/h3-7,9H,8H2,1-2H3/t9-/m1/s1.
What are the key properties of [(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate?
[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate has a molecular weight of 290.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate is sourced from PubChem (CID 59515745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).