[(1R)-3-nitro-1H-isochromen-1-yl] acetate

C11H9NO5 — CID 175047437

IUPAC[(1R)-3-nitro-1H-isochromen-1-yl] acetate
SMILESCC(=O)O[C@H]1OC([N+](=O)[O-])=Cc2ccccc21
InChIInChI=1S/C11H9NO5/c1-7(13)16-11-9-5-3-2-4-8(9)6-10(17-11)12(14)15/h2-6,11H,1H3/t11-/m0/s1
InChIKeyYZXMZSKFMXRMSO-NSHDSACASA-N
MW235.20 g/mol
LogP1.85
Rot. Bonds2

About [(1R)-3-nitro-1H-isochromen-1-yl] acetate

[(1R)-3-nitro-1H-isochromen-1-yl] acetate (PubChem CID 175047437) has the molecular formula C11H9NO5 and a molecular weight of 235.20 g/mol. Its IUPAC name is [(1R)-3-nitro-1H-isochromen-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-3-nitro-1H-isochromen-1-yl] acetate
PubChem CID175047437
Molecular FormulaC11H9NO5
Molecular Weight235.20 g/mol
Exact Mass235.05
IUPAC Name[(1R)-3-nitro-1H-isochromen-1-yl] acetate
SMILESCC(=O)O[C@H]1OC([N+](=O)[O-])=Cc2ccccc21
InChIInChI=1S/C11H9NO5/c1-7(13)16-11-9-5-3-2-4-8(9)6-10(17-11)12(14)15/h2-6,11H,1H3/t11-/m0/s1
InChIKeyYZXMZSKFMXRMSO-NSHDSACASA-N
XLogP1.85
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.85
H-Bond Donors ≤ 50
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 [(1R)-3-nitro-1H-isochromen-1-yl] acetate?
The IUPAC name of [(1R)-3-nitro-1H-isochromen-1-yl] acetate (CID 175047437) is [(1R)-3-nitro-1H-isochromen-1-yl] acetate.
What is the SMILES notation for [(1R)-3-nitro-1H-isochromen-1-yl] acetate?
The canonical SMILES for [(1R)-3-nitro-1H-isochromen-1-yl] acetate is CC(=O)O[C@H]1OC([N+](=O)[O-])=Cc2ccccc21.
What is the InChIKey of [(1R)-3-nitro-1H-isochromen-1-yl] acetate?
The InChIKey is YZXMZSKFMXRMSO-NSHDSACASA-N. The full InChI is InChI=1S/C11H9NO5/c1-7(13)16-11-9-5-3-2-4-8(9)6-10(17-11)12(14)15/h2-6,11H,1H3/t11-/m0/s1.
What are the key properties of [(1R)-3-nitro-1H-isochromen-1-yl] acetate?
[(1R)-3-nitro-1H-isochromen-1-yl] acetate has a molecular weight of 235.20 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-nitro-1H-isochromen-1-yl] acetate is sourced from PubChem (CID 175047437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).