furan-3-yl 6-nitrooxyhexyl carbonate

C11H15NO7 — CID 68734991

IUPACfuran-3-yl 6-nitrooxyhexyl carbonate
SMILESO=C(OCCCCCCO[N+](=O)[O-])Oc1ccoc1
InChIInChI=1S/C11H15NO7/c13-11(19-10-5-8-16-9-10)17-6-3-1-2-4-7-18-12(14)15/h5,8-9H,1-4,6-7H2
InChIKeyXNVIZSIZCBPGKZ-UHFFFAOYSA-N
MW273.24 g/mol
LogP2.56
Rot. Bonds9

About furan-3-yl 6-nitrooxyhexyl carbonate

furan-3-yl 6-nitrooxyhexyl carbonate (PubChem CID 68734991) has the molecular formula C11H15NO7 and a molecular weight of 273.24 g/mol. Its IUPAC name is furan-3-yl 6-nitrooxyhexyl carbonate.

Molecular Properties

Compound Namefuran-3-yl 6-nitrooxyhexyl carbonate
PubChem CID68734991
Molecular FormulaC11H15NO7
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Namefuran-3-yl 6-nitrooxyhexyl carbonate
SMILESO=C(OCCCCCCO[N+](=O)[O-])Oc1ccoc1
InChIInChI=1S/C11H15NO7/c13-11(19-10-5-8-16-9-10)17-6-3-1-2-4-7-18-12(14)15/h5,8-9H,1-4,6-7H2
InChIKeyXNVIZSIZCBPGKZ-UHFFFAOYSA-N
XLogP2.56
TPSA101.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

decyl (4-nitrophenyl) carbonate
CID 139808256
furan-3-yl 5,6-dinitrooxyhexanoate
CID 142489486
2-amino-3-(5-nitrooxypentoxycarbonyloxy)propanoic acid
CID 59287601
9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate
CID 87060473
furan-3-yl 4-nitrobenzoate
CID 140815921
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 4-nitrooxybutyl carbonate
CID 74942744
bis(3-nitrooxypropyl) (E)-but-2-enedioate
CID 150060929
2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate
CID 159029976

Frequently Asked Questions

What is the IUPAC name of furan-3-yl 6-nitrooxyhexyl carbonate?
The IUPAC name of furan-3-yl 6-nitrooxyhexyl carbonate (CID 68734991) is furan-3-yl 6-nitrooxyhexyl carbonate.
What is the SMILES notation for furan-3-yl 6-nitrooxyhexyl carbonate?
The canonical SMILES for furan-3-yl 6-nitrooxyhexyl carbonate is O=C(OCCCCCCO[N+](=O)[O-])Oc1ccoc1.
What is the InChIKey of furan-3-yl 6-nitrooxyhexyl carbonate?
The InChIKey is XNVIZSIZCBPGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO7/c13-11(19-10-5-8-16-9-10)17-6-3-1-2-4-7-18-12(14)15/h5,8-9H,1-4,6-7H2.
What are the key properties of furan-3-yl 6-nitrooxyhexyl carbonate?
furan-3-yl 6-nitrooxyhexyl carbonate has a molecular weight of 273.24 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-yl 6-nitrooxyhexyl carbonate is sourced from PubChem (CID 68734991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).