1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol

C13H13NO3 — CID 23345642

IUPAC1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(C#CC2(O)CCCC2)cc1
InChIInChI=1S/C13H13NO3/c15-13(8-1-2-9-13)10-7-11-3-5-12(6-4-11)14(16)17/h3-6,15H,1-2,8-9H2
InChIKeyPMBRDNNGVAGTAT-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.25
Rot. Bonds1

About 1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol

1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol (PubChem CID 23345642) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol
PubChem CID23345642
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(C#CC2(O)CCCC2)cc1
InChIInChI=1S/C13H13NO3/c15-13(8-1-2-9-13)10-7-11-3-5-12(6-4-11)14(16)17/h3-6,15H,1-2,8-9H2
InChIKeyPMBRDNNGVAGTAT-UHFFFAOYSA-N
XLogP2.25
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol?
The IUPAC name of 1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol (CID 23345642) is 1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol?
The canonical SMILES for 1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol is O=[N+]([O-])c1ccc(C#CC2(O)CCCC2)cc1.
What is the InChIKey of 1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol?
The InChIKey is PMBRDNNGVAGTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-13(8-1-2-9-13)10-7-11-3-5-12(6-4-11)14(16)17/h3-6,15H,1-2,8-9H2.
What are the key properties of 1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol?
1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol has a molecular weight of 231.25 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 23345642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).