2-nitrohexadecan-1-ol

C16H33NO3 — CID 87201077

IUPAC2-nitrohexadecan-1-ol
SMILESCCCCCCCCCCCCCCC(CO)[N+](=O)[O-]
InChIInChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(15-18)17(19)20/h16,18H,2-15H2,1H3
InChIKeyXPLFWJAKQMSNIG-UHFFFAOYSA-N
MW287.44 g/mol
LogP4.72
Rot. Bonds15

About 2-nitrohexadecan-1-ol

2-nitrohexadecan-1-ol (PubChem CID 87201077) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is 2-nitrohexadecan-1-ol.

Molecular Properties

Compound Name2-nitrohexadecan-1-ol
PubChem CID87201077
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Name2-nitrohexadecan-1-ol
SMILESCCCCCCCCCCCCCCC(CO)[N+](=O)[O-]
InChIInChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(15-18)17(19)20/h16,18H,2-15H2,1H3
InChIKeyXPLFWJAKQMSNIG-UHFFFAOYSA-N
XLogP4.72
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 54.72
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-nitrohexan-1-ol
CID 21389445
7-nitrohexadecane
CID 87201115
6-nitrododecane
CID 11095997
9-nitrooctadecane
CID 87201118
5-nitrononadecane
CID 167528506
9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane
CID 87201342
12-nitroicosanoic acid
CID 89267062
2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol
CID 87201338
2,6-dinitrohexan-1-ol
CID 119097327
(2S,5R)-2,5-dinitrohexane-1,6-diol
CID 92543376
2,4-dinitropentadecane
CID 163361803
1-nitroheptane;5-nitrononane;6-nitroundecane
CID 87201345

Frequently Asked Questions

What is the IUPAC name of 2-nitrohexadecan-1-ol?
The IUPAC name of 2-nitrohexadecan-1-ol (CID 87201077) is 2-nitrohexadecan-1-ol.
What is the SMILES notation for 2-nitrohexadecan-1-ol?
The canonical SMILES for 2-nitrohexadecan-1-ol is CCCCCCCCCCCCCCC(CO)[N+](=O)[O-].
What is the InChIKey of 2-nitrohexadecan-1-ol?
The InChIKey is XPLFWJAKQMSNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(15-18)17(19)20/h16,18H,2-15H2,1H3.
What are the key properties of 2-nitrohexadecan-1-ol?
2-nitrohexadecan-1-ol has a molecular weight of 287.44 g/mol, XLogP of 4.72, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrohexadecan-1-ol is sourced from PubChem (CID 87201077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).