CID 53356918

C12H22N3O8 — CID 53356918

IUPAC—
SMILESCC1(C)CC(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])CC(C)(C)N1[O]
InChIInChI=1S/C12H22N3O8/c1-11(2)5-9(6-12(3,4)13(11)16)21-7-10(23-15(19)20)8-22-14(17)18/h9-10H,5-8H2,1-4H3
InChIKeyPZQLVGOLGQAOGK-UHFFFAOYSA-N
MW336.32 g/mol
LogP1.16
Rot. Bonds8

About CID 53356918

CID 53356918 (PubChem CID 53356918) has the molecular formula C12H22N3O8 and a molecular weight of 336.32 g/mol.

Molecular Properties

Compound NameCID 53356918
PubChem CID53356918
Molecular FormulaC12H22N3O8
Molecular Weight336.32 g/mol
Exact Mass336.14
IUPAC Name—
SMILESCC1(C)CC(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])CC(C)(C)N1[O]
InChIInChI=1S/C12H22N3O8/c1-11(2)5-9(6-12(3,4)13(11)16)21-7-10(23-15(19)20)8-22-14(17)18/h9-10H,5-8H2,1-4H3
InChIKeyPZQLVGOLGQAOGK-UHFFFAOYSA-N
XLogP1.16
TPSA137.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate
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1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
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bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
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[1-methoxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-yl] acetate
CID 66868110
[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate
CID 59370633
1,3-dinitrooxypropan-2-yl nitrate;octanoic acid
CID 130366765
(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
CID 44561661
CID 58729260
CID 58729260
CID 90849890
CID 90849890
CID 177447017
CID 177447017
CID 140891551
CID 140891551
[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate
CID 54170607

Frequently Asked Questions

What is the IUPAC name of CID 53356918?
The IUPAC name of CID 53356918 (CID 53356918) is not available.
What is the SMILES notation for CID 53356918?
The canonical SMILES for CID 53356918 is CC1(C)CC(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])CC(C)(C)N1[O].
What is the InChIKey of CID 53356918?
The InChIKey is PZQLVGOLGQAOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3O8/c1-11(2)5-9(6-12(3,4)13(11)16)21-7-10(23-15(19)20)8-22-14(17)18/h9-10H,5-8H2,1-4H3.
What are the key properties of CID 53356918?
CID 53356918 has a molecular weight of 336.32 g/mol, XLogP of 1.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53356918 is sourced from PubChem (CID 53356918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).