pent-1-ene nitrate

C5H10NO3- — CID 18787917

IUPACpent-1-ene nitrate
SMILESC=CCCC.O=[N+]([O-])[O-]
InChIInChI=1S/C5H10.NO3/c1-3-5-4-2;2-1(3)4/h3H,1,4-5H2,2H3;/q;-1
InChIKeyQRSVTOVFMRWULI-UHFFFAOYSA-N
MW132.14 g/mol
LogP1.73
Rot. Bonds2

About pent-1-ene nitrate

pent-1-ene nitrate (PubChem CID 18787917) has the molecular formula C5H10NO3- and a molecular weight of 132.14 g/mol. Its IUPAC name is pent-1-ene nitrate.

Molecular Properties

Compound Namepent-1-ene nitrate
PubChem CID18787917
Molecular FormulaC5H10NO3-
Molecular Weight132.14 g/mol
Exact Mass132.07
IUPAC Namepent-1-ene nitrate
SMILESC=CCCC.O=[N+]([O-])[O-]
InChIInChI=1S/C5H10.NO3/c1-3-5-4-2;2-1(3)4/h3H,1,4-5H2,2H3;/q;-1
InChIKeyQRSVTOVFMRWULI-UHFFFAOYSA-N
XLogP1.73
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.14
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 pent-1-ene nitrate?
The IUPAC name of pent-1-ene nitrate (CID 18787917) is pent-1-ene nitrate.
What is the SMILES notation for pent-1-ene nitrate?
The canonical SMILES for pent-1-ene nitrate is C=CCCC.O=[N+]([O-])[O-].
What is the InChIKey of pent-1-ene nitrate?
The InChIKey is QRSVTOVFMRWULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10.NO3/c1-3-5-4-2;2-1(3)4/h3H,1,4-5H2,2H3;/q;-1.
What are the key properties of pent-1-ene nitrate?
pent-1-ene nitrate has a molecular weight of 132.14 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-ene nitrate is sourced from PubChem (CID 18787917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).