4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane

C13H15NO5 — CID 21049442

IUPAC4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane
SMILESC1CC[C@@H]2O[C@H]2C1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C6H10O/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-2-4-6-5(3-1)7-6/h1-4H,(H,9,10);5-6H,1-4H2/t;5-,6-/m.0/s1
InChIKeyLRXXEVMNABPNQN-LOLRQIBTSA-N
MW265.26 g/mol
LogP2.62
Rot. Bonds2

About 4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane

4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane (PubChem CID 21049442) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane
PubChem CID21049442
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane
SMILESC1CC[C@@H]2O[C@H]2C1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C6H10O/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-2-4-6-5(3-1)7-6/h1-4H,(H,9,10);5-6H,1-4H2/t;5-,6-/m.0/s1
InChIKeyLRXXEVMNABPNQN-LOLRQIBTSA-N
XLogP2.62
TPSA92.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane (CID 21049442) is 4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane is C1CC[C@@H]2O[C@H]2C1.O=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is LRXXEVMNABPNQN-LOLRQIBTSA-N. The full InChI is InChI=1S/C7H5NO4.C6H10O/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-2-4-6-5(3-1)7-6/h1-4H,(H,9,10);5-6H,1-4H2/t;5-,6-/m.0/s1.
What are the key properties of 4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane?
4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 265.26 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 21049442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).