[(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate

C13H14BrNO5 — CID 96565417

IUPAC[(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(Br)cc1[N+](=O)[O-])[C@@H]1CCOC1
InChIInChI=1S/C13H14BrNO5/c1-8(9-4-5-19-7-9)20-13(16)11-3-2-10(14)6-12(11)15(17)18/h2-3,6,8-9H,4-5,7H2,1H3/t8-,9+/m0/s1
InChIKeyPIFTUXSYCAHYOP-DTWKUNHWSA-N
MW344.16 g/mol
LogP2.94
Rot. Bonds4

About [(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate

[(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate (PubChem CID 96565417) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is [(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate
PubChem CID96565417
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name[(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(Br)cc1[N+](=O)[O-])[C@@H]1CCOC1
InChIInChI=1S/C13H14BrNO5/c1-8(9-4-5-19-7-9)20-13(16)11-3-2-10(14)6-12(11)15(17)18/h2-3,6,8-9H,4-5,7H2,1H3/t8-,9+/m0/s1
InChIKeyPIFTUXSYCAHYOP-DTWKUNHWSA-N
XLogP2.94
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.94
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 [(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate?
The IUPAC name of [(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate (CID 96565417) is [(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate.
What is the SMILES notation for [(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate?
The canonical SMILES for [(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate is C[C@H](OC(=O)c1ccc(Br)cc1[N+](=O)[O-])[C@@H]1CCOC1.
What is the InChIKey of [(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate?
The InChIKey is PIFTUXSYCAHYOP-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-8(9-4-5-19-7-9)20-13(16)11-3-2-10(14)6-12(11)15(17)18/h2-3,6,8-9H,4-5,7H2,1H3/t8-,9+/m0/s1.
What are the key properties of [(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate?
[(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate has a molecular weight of 344.16 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3R)-oxolan-3-yl]ethyl] 4-bromo-2-nitrobenzoate is sourced from PubChem (CID 96565417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).