3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid

C14H15NO5 — CID 170686465

IUPAC3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid
SMILESC=CC1(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C14H15NO5/c1-2-14(7-3-4-8-14)20-12-9-10(13(16)17)5-6-11(12)15(18)19/h2,5-6,9H,1,3-4,7-8H2,(H,16,17)
InChIKeyLWHDLIXOQSWVOJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.17
Rot. Bonds5

About 3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid

3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid (PubChem CID 170686465) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid
PubChem CID170686465
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid
SMILESC=CC1(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C14H15NO5/c1-2-14(7-3-4-8-14)20-12-9-10(13(16)17)5-6-11(12)15(18)19/h2,5-6,9H,1,3-4,7-8H2,(H,16,17)
InChIKeyLWHDLIXOQSWVOJ-UHFFFAOYSA-N
XLogP3.17
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid?
The IUPAC name of 3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid (CID 170686465) is 3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid.
What is the SMILES notation for 3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid?
The canonical SMILES for 3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid is C=CC1(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])CCCC1.
What is the InChIKey of 3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid?
The InChIKey is LWHDLIXOQSWVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-2-14(7-3-4-8-14)20-12-9-10(13(16)17)5-6-11(12)15(18)19/h2,5-6,9H,1,3-4,7-8H2,(H,16,17).
What are the key properties of 3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid?
3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid has a molecular weight of 277.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid is sourced from PubChem (CID 170686465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).