hex-5-enyl nitrate

C6H11NO3 — CID 119097298

IUPAChex-5-enyl nitrate
SMILESC=CCCCCO[N+](=O)[O-]
InChIInChI=1S/C6H11NO3/c1-2-3-4-5-6-10-7(8)9/h2H,1,3-6H2
InChIKeyRYKFHGNNPDSHHU-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.55
Rot. Bonds6

About hex-5-enyl nitrate

hex-5-enyl nitrate (PubChem CID 119097298) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is hex-5-enyl nitrate.

Molecular Properties

Compound Namehex-5-enyl nitrate
PubChem CID119097298
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Namehex-5-enyl nitrate
SMILESC=CCCCCO[N+](=O)[O-]
InChIInChI=1S/C6H11NO3/c1-2-3-4-5-6-10-7(8)9/h2H,1,3-6H2
InChIKeyRYKFHGNNPDSHHU-UHFFFAOYSA-N
XLogP1.55
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 hex-5-enyl nitrate?
The IUPAC name of hex-5-enyl nitrate (CID 119097298) is hex-5-enyl nitrate.
What is the SMILES notation for hex-5-enyl nitrate?
The canonical SMILES for hex-5-enyl nitrate is C=CCCCCO[N+](=O)[O-].
What is the InChIKey of hex-5-enyl nitrate?
The InChIKey is RYKFHGNNPDSHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-2-3-4-5-6-10-7(8)9/h2H,1,3-6H2.
What are the key properties of hex-5-enyl nitrate?
hex-5-enyl nitrate has a molecular weight of 145.16 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl nitrate is sourced from PubChem (CID 119097298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).