[(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate

C12H11NO5 — CID 95635924

IUPAC[(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate
SMILESC#C[C@@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C12H11NO5/c1-4-8(2)18-12(14)10-7-9(13(15)16)5-6-11(10)17-3/h1,5-8H,2-3H3/t8-/m1/s1
InChIKeyPICVFPKOXIZURM-MRVPVSSYSA-N
MW249.22 g/mol
LogP1.78
Rot. Bonds4

About [(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate

[(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate (PubChem CID 95635924) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is [(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate
PubChem CID95635924
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name[(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate
SMILESC#C[C@@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C12H11NO5/c1-4-8(2)18-12(14)10-7-9(13(15)16)5-6-11(10)17-3/h1,5-8H,2-3H3/t8-/m1/s1
InChIKeyPICVFPKOXIZURM-MRVPVSSYSA-N
XLogP1.78
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.78
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
prop-2-ynyl 2-methoxy-5-nitrobenzoate
CID 51289589
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55422950
2-methoxy-5-nitro-N-prop-2-ynylbenzamide
CID 18110111
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608689
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 8994246
(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
2-(2-acetyl-4-nitrophenoxy)propanenitrile
CID 116541633
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608725

Frequently Asked Questions

What is the IUPAC name of [(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate?
The IUPAC name of [(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate (CID 95635924) is [(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for [(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate?
The canonical SMILES for [(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate is C#C[C@@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of [(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate?
The InChIKey is PICVFPKOXIZURM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-4-8(2)18-12(14)10-7-9(13(15)16)5-6-11(10)17-3/h1,5-8H,2-3H3/t8-/m1/s1.
What are the key properties of [(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate?
[(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate has a molecular weight of 249.22 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 95635924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).