hept-6-enyl nitrate

C7H13NO3 — CID 139910357

IUPAChept-6-enyl nitrate
SMILESC=CCCCCCO[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-2-3-4-5-6-7-11-8(9)10/h2H,1,3-7H2
InChIKeyCRLWFJLSEGODFQ-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.94
Rot. Bonds7

About hept-6-enyl nitrate

hept-6-enyl nitrate (PubChem CID 139910357) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is hept-6-enyl nitrate.

Molecular Properties

Compound Namehept-6-enyl nitrate
PubChem CID139910357
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Namehept-6-enyl nitrate
SMILESC=CCCCCCO[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-2-3-4-5-6-7-11-8(9)10/h2H,1,3-7H2
InChIKeyCRLWFJLSEGODFQ-UHFFFAOYSA-N
XLogP1.94
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.94
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 hept-6-enyl nitrate?
The IUPAC name of hept-6-enyl nitrate (CID 139910357) is hept-6-enyl nitrate.
What is the SMILES notation for hept-6-enyl nitrate?
The canonical SMILES for hept-6-enyl nitrate is C=CCCCCCO[N+](=O)[O-].
What is the InChIKey of hept-6-enyl nitrate?
The InChIKey is CRLWFJLSEGODFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-2-3-4-5-6-7-11-8(9)10/h2H,1,3-7H2.
What are the key properties of hept-6-enyl nitrate?
hept-6-enyl nitrate has a molecular weight of 159.19 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-enyl nitrate is sourced from PubChem (CID 139910357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).