3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol

C12H16N2O8 — CID 19604125

IUPAC3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol
SMILESO=[N+]([O-])c1cc(OCCCO)c(OCCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O8/c15-3-1-5-21-11-7-9(13(17)18)10(14(19)20)8-12(11)22-6-2-4-16/h7-8,15-16H,1-6H2
InChIKeyDCEKBPSMTUGJAW-UHFFFAOYSA-N
MW316.27 g/mol
LogP1.03
Rot. Bonds10

About 3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol

3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol (PubChem CID 19604125) has the molecular formula C12H16N2O8 and a molecular weight of 316.27 g/mol. Its IUPAC name is 3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol
PubChem CID19604125
Molecular FormulaC12H16N2O8
Molecular Weight316.27 g/mol
Exact Mass316.09
IUPAC Name3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol
SMILESO=[N+]([O-])c1cc(OCCCO)c(OCCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O8/c15-3-1-5-21-11-7-9(13(17)18)10(14(19)20)8-12(11)22-6-2-4-16/h7-8,15-16H,1-6H2
InChIKeyDCEKBPSMTUGJAW-UHFFFAOYSA-N
XLogP1.03
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-(2-nitrophenoxy)propan-1-ol
CID 18791292
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
6-(2,5-dimethyl-4-nitrophenoxy)hexan-1-ol
CID 103867890
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one
CID 82064123
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018
2-[2-(2-hydroxyethoxy)-4-nitrophenoxy]ethanol
CID 593462
6-(3-hydroxypropoxy)-5-nitropyridine-3-carboxylic acid
CID 81437686
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol?
The IUPAC name of 3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol (CID 19604125) is 3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol.
What is the SMILES notation for 3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol?
The canonical SMILES for 3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol is O=[N+]([O-])c1cc(OCCCO)c(OCCCO)cc1[N+](=O)[O-].
What is the InChIKey of 3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol?
The InChIKey is DCEKBPSMTUGJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O8/c15-3-1-5-21-11-7-9(13(17)18)10(14(19)20)8-12(11)22-6-2-4-16/h7-8,15-16H,1-6H2.
What are the key properties of 3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol?
3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol has a molecular weight of 316.27 g/mol, XLogP of 1.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol is sourced from PubChem (CID 19604125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).