3-benzyl-1-nitrononan-2-ol

C16H25NO3 — CID 141435156

IUPAC3-benzyl-1-nitrononan-2-ol
SMILESCCCCCCC(Cc1ccccc1)C(O)C[N+](=O)[O-]
InChIInChI=1S/C16H25NO3/c1-2-3-4-8-11-15(16(18)13-17(19)20)12-14-9-6-5-7-10-14/h5-7,9-10,15-16,18H,2-4,8,11-13H2,1H3
InChIKeyDFILKNJERUGOKB-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.45
Rot. Bonds10

About 3-benzyl-1-nitrononan-2-ol

3-benzyl-1-nitrononan-2-ol (PubChem CID 141435156) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-benzyl-1-nitrononan-2-ol.

Molecular Properties

Compound Name3-benzyl-1-nitrononan-2-ol
PubChem CID141435156
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-benzyl-1-nitrononan-2-ol
SMILESCCCCCCC(Cc1ccccc1)C(O)C[N+](=O)[O-]
InChIInChI=1S/C16H25NO3/c1-2-3-4-8-11-15(16(18)13-17(19)20)12-14-9-6-5-7-10-14/h5-7,9-10,15-16,18H,2-4,8,11-13H2,1H3
InChIKeyDFILKNJERUGOKB-UHFFFAOYSA-N
XLogP3.45
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.45
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

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CID 122612971
(2S,3R)-2-amino-1-phenyloctadecan-3-ol
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(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride
CID 71519985
2-methyl-1-phenyltetradecan-3-ol;hydrate
CID 173347610
3-benzyl-2-(trimethylazaniumyl)octanoate
CID 122611683
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
2-(1-phenylheptan-2-yl)butanedioic acid
CID 175459983
1-nitropentadecan-2-ol
CID 71389905
(2R)-1-nitrononan-2-ol
CID 24866074
1-nitrotetradecan-2-ol
CID 21398670
2-benzyltetradecylbenzene
CID 22920205

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-nitrononan-2-ol?
The IUPAC name of 3-benzyl-1-nitrononan-2-ol (CID 141435156) is 3-benzyl-1-nitrononan-2-ol.
What is the SMILES notation for 3-benzyl-1-nitrononan-2-ol?
The canonical SMILES for 3-benzyl-1-nitrononan-2-ol is CCCCCCC(Cc1ccccc1)C(O)C[N+](=O)[O-].
What is the InChIKey of 3-benzyl-1-nitrononan-2-ol?
The InChIKey is DFILKNJERUGOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-2-3-4-8-11-15(16(18)13-17(19)20)12-14-9-6-5-7-10-14/h5-7,9-10,15-16,18H,2-4,8,11-13H2,1H3.
What are the key properties of 3-benzyl-1-nitrononan-2-ol?
3-benzyl-1-nitrononan-2-ol has a molecular weight of 279.38 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-nitrononan-2-ol is sourced from PubChem (CID 141435156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).