2-hexyl-2-nitrononan-1-ol

C15H31NO3 — CID 87201075

IUPAC2-hexyl-2-nitrononan-1-ol
SMILESCCCCCCCC(CO)(CCCCCC)[N+](=O)[O-]
InChIInChI=1S/C15H31NO3/c1-3-5-7-9-11-13-15(14-17,16(18)19)12-10-8-6-4-2/h17H,3-14H2,1-2H3
InChIKeyNDQJYXKPCFULDQ-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.33
Rot. Bonds13

About 2-hexyl-2-nitrononan-1-ol

2-hexyl-2-nitrononan-1-ol (PubChem CID 87201075) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-hexyl-2-nitrononan-1-ol.

Molecular Properties

Compound Name2-hexyl-2-nitrononan-1-ol
PubChem CID87201075
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Name2-hexyl-2-nitrononan-1-ol
SMILESCCCCCCCC(CO)(CCCCCC)[N+](=O)[O-]
InChIInChI=1S/C15H31NO3/c1-3-5-7-9-11-13-15(14-17,16(18)19)12-10-8-6-4-2/h17H,3-14H2,1-2H3
InChIKeyNDQJYXKPCFULDQ-UHFFFAOYSA-N
XLogP4.33
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-nitro-2-propyloctan-1-ol
CID 87201120
2-nitro-2-pentylheptan-1-ol
CID 87201094
2-butyl-2-nitroheptan-1-ol
CID 87201188
2-ethyl-2-nitrooctan-1-ol;nitric acid
CID 88722993
2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol
CID 87201338
2-methyl-2-nitropentadecan-1-ol
CID 87201114
2-methyl-2-nitrooctadecan-1-ol;nitric acid
CID 88682090
2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine
CID 131729996
2-amino-2-pentadecylpropane-1,3-diol
CID 10266875
2-amino-2-octadecylpropane-1,3-diol
CID 10712432
(2-methyl-2-nitrooctadecyl) nitrate
CID 54384772
2,2-di(undecyl)tridecan-1-ol
CID 176610401

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2-nitrononan-1-ol?
The IUPAC name of 2-hexyl-2-nitrononan-1-ol (CID 87201075) is 2-hexyl-2-nitrononan-1-ol.
What is the SMILES notation for 2-hexyl-2-nitrononan-1-ol?
The canonical SMILES for 2-hexyl-2-nitrononan-1-ol is CCCCCCCC(CO)(CCCCCC)[N+](=O)[O-].
What is the InChIKey of 2-hexyl-2-nitrononan-1-ol?
The InChIKey is NDQJYXKPCFULDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3/c1-3-5-7-9-11-13-15(14-17,16(18)19)12-10-8-6-4-2/h17H,3-14H2,1-2H3.
What are the key properties of 2-hexyl-2-nitrononan-1-ol?
2-hexyl-2-nitrononan-1-ol has a molecular weight of 273.42 g/mol, XLogP of 4.33, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-nitrononan-1-ol is sourced from PubChem (CID 87201075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).