furan-3-yl 4-nitrobenzoate

C11H7NO5 — CID 140815921

IUPACfuran-3-yl 4-nitrobenzoate
SMILESO=C(Oc1ccoc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H7NO5/c13-11(17-10-5-6-16-7-10)8-1-3-9(4-2-8)12(14)15/h1-7H
InChIKeyAYJUNHXHEOAIFR-UHFFFAOYSA-N
MW233.18 g/mol
LogP2.41
Rot. Bonds3

About furan-3-yl 4-nitrobenzoate

furan-3-yl 4-nitrobenzoate (PubChem CID 140815921) has the molecular formula C11H7NO5 and a molecular weight of 233.18 g/mol. Its IUPAC name is furan-3-yl 4-nitrobenzoate.

Molecular Properties

Compound Namefuran-3-yl 4-nitrobenzoate
PubChem CID140815921
Molecular FormulaC11H7NO5
Molecular Weight233.18 g/mol
Exact Mass233.03
IUPAC Namefuran-3-yl 4-nitrobenzoate
SMILESO=C(Oc1ccoc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H7NO5/c13-11(17-10-5-6-16-7-10)8-1-3-9(4-2-8)12(14)15/h1-7H
InChIKeyAYJUNHXHEOAIFR-UHFFFAOYSA-N
XLogP2.41
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 52.41
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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Related Compounds

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CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
CID 917997
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226
trimethylsilyl 4-nitrobenzoate
CID 12579305
guanidine;(4-nitrophenyl) benzoate
CID 68771606
[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate
CID 57236500
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
(2-bromophenyl) 4-nitrobenzoate
CID 7733538
(4-nitrophenyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2291942

Frequently Asked Questions

What is the IUPAC name of furan-3-yl 4-nitrobenzoate?
The IUPAC name of furan-3-yl 4-nitrobenzoate (CID 140815921) is furan-3-yl 4-nitrobenzoate.
What is the SMILES notation for furan-3-yl 4-nitrobenzoate?
The canonical SMILES for furan-3-yl 4-nitrobenzoate is O=C(Oc1ccoc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of furan-3-yl 4-nitrobenzoate?
The InChIKey is AYJUNHXHEOAIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO5/c13-11(17-10-5-6-16-7-10)8-1-3-9(4-2-8)12(14)15/h1-7H.
What are the key properties of furan-3-yl 4-nitrobenzoate?
furan-3-yl 4-nitrobenzoate has a molecular weight of 233.18 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-yl 4-nitrobenzoate is sourced from PubChem (CID 140815921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).