prop-2-ynyl 2-methoxy-5-nitrobenzoate

C11H9NO5 — CID 51289589

IUPACprop-2-ynyl 2-methoxy-5-nitrobenzoate
SMILESC#CCOC(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C11H9NO5/c1-3-6-17-11(13)9-7-8(12(14)15)4-5-10(9)16-2/h1,4-5,7H,6H2,2H3
InChIKeyFNVDQLZEMZVTKV-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.39
Rot. Bonds4

About prop-2-ynyl 2-methoxy-5-nitrobenzoate

prop-2-ynyl 2-methoxy-5-nitrobenzoate (PubChem CID 51289589) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is prop-2-ynyl 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-methoxy-5-nitrobenzoate
PubChem CID51289589
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Nameprop-2-ynyl 2-methoxy-5-nitrobenzoate
SMILESC#CCOC(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C11H9NO5/c1-3-6-17-11(13)9-7-8(12(14)15)4-5-10(9)16-2/h1,4-5,7H,6H2,2H3
InChIKeyFNVDQLZEMZVTKV-UHFFFAOYSA-N
XLogP1.39
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.39
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

2-methoxy-5-nitro-N-prop-2-ynylbenzamide
CID 18110111
[(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate
CID 95635924
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
prop-2-ynyl 2-(5-chloro-2-prop-2-ynoxycarbonylanilino)-5-nitrobenzoate
CID 2731795
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 40666691
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
N-ethyl-2-methoxy-N-methyl-5-nitrobenzamide
CID 134005734
(2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate
CID 35629358
2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate
CID 60606283

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-methoxy-5-nitrobenzoate?
The IUPAC name of prop-2-ynyl 2-methoxy-5-nitrobenzoate (CID 51289589) is prop-2-ynyl 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for prop-2-ynyl 2-methoxy-5-nitrobenzoate?
The canonical SMILES for prop-2-ynyl 2-methoxy-5-nitrobenzoate is C#CCOC(=O)c1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of prop-2-ynyl 2-methoxy-5-nitrobenzoate?
The InChIKey is FNVDQLZEMZVTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-3-6-17-11(13)9-7-8(12(14)15)4-5-10(9)16-2/h1,4-5,7H,6H2,2H3.
What are the key properties of prop-2-ynyl 2-methoxy-5-nitrobenzoate?
prop-2-ynyl 2-methoxy-5-nitrobenzoate has a molecular weight of 235.19 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 51289589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).