5-nitropent-2-yne

C5H7NO2 — CID 139841428

IUPAC5-nitropent-2-yne
SMILESCC#CCC[N+](=O)[O-]
InChIInChI=1S/C5H7NO2/c1-2-3-4-5-6(7)8/h4-5H2,1H3
InChIKeyLFVTXSBXKBTPRQ-UHFFFAOYSA-N
MW113.12 g/mol
LogP0.68
Rot. Bonds2

About 5-nitropent-2-yne

5-nitropent-2-yne (PubChem CID 139841428) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 5-nitropent-2-yne.

Molecular Properties

Compound Name5-nitropent-2-yne
PubChem CID139841428
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name5-nitropent-2-yne
SMILESCC#CCC[N+](=O)[O-]
InChIInChI=1S/C5H7NO2/c1-2-3-4-5-6(7)8/h4-5H2,1H3
InChIKeyLFVTXSBXKBTPRQ-UHFFFAOYSA-N
XLogP0.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-nitropent-2-yne?
The IUPAC name of 5-nitropent-2-yne (CID 139841428) is 5-nitropent-2-yne.
What is the SMILES notation for 5-nitropent-2-yne?
The canonical SMILES for 5-nitropent-2-yne is CC#CCC[N+](=O)[O-].
What is the InChIKey of 5-nitropent-2-yne?
The InChIKey is LFVTXSBXKBTPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-2-3-4-5-6(7)8/h4-5H2,1H3.
What are the key properties of 5-nitropent-2-yne?
5-nitropent-2-yne has a molecular weight of 113.12 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitropent-2-yne is sourced from PubChem (CID 139841428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).