3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid

C14H13NO5 — CID 171974937

IUPAC3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid
SMILESO=C(O)c1ccc(C2=CC3CCC(C2)O3)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO5/c16-14(17)8-1-4-12(13(7-8)15(18)19)9-5-10-2-3-11(6-9)20-10/h1,4-5,7,10-11H,2-3,6H2,(H,16,17)
InChIKeyRCBMKICSOQXRSC-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.63
Rot. Bonds3

About 3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid

3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid (PubChem CID 171974937) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid
PubChem CID171974937
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid
SMILESO=C(O)c1ccc(C2=CC3CCC(C2)O3)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO5/c16-14(17)8-1-4-12(13(7-8)15(18)19)9-5-10-2-3-11(6-9)20-10/h1,4-5,7,10-11H,2-3,6H2,(H,16,17)
InChIKeyRCBMKICSOQXRSC-UHFFFAOYSA-N
XLogP2.63
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.63
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'}

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Related Compounds

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4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid
CID 171968558
4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
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4-cyclopentylsulfanyl-3-nitrobenzoic acid
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4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
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4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid
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4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid
CID 82772402
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
4-[2-(N-carboxyanilino)phenyl]-3-nitrobenzoic acid
CID 53446022
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid?
The IUPAC name of 3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid (CID 171974937) is 3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid.
What is the SMILES notation for 3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid?
The canonical SMILES for 3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid is O=C(O)c1ccc(C2=CC3CCC(C2)O3)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid?
The InChIKey is RCBMKICSOQXRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c16-14(17)8-1-4-12(13(7-8)15(18)19)9-5-10-2-3-11(6-9)20-10/h1,4-5,7,10-11H,2-3,6H2,(H,16,17).
What are the key properties of 3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid?
3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)benzoic acid is sourced from PubChem (CID 171974937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).