7-nitrohexadecane

C16H33NO2 — CID 87201115

IUPAC7-nitrohexadecane
SMILESCCCCCCCCCC(CCCCCC)[N+](=O)[O-]
InChIInChI=1S/C16H33NO2/c1-3-5-7-9-10-11-13-15-16(17(18)19)14-12-8-6-4-2/h16H,3-15H2,1-2H3
InChIKeyVSGXBWMWGLBZPT-UHFFFAOYSA-N
MW271.44 g/mol
LogP5.74
Rot. Bonds14

About 7-nitrohexadecane

7-nitrohexadecane (PubChem CID 87201115) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is 7-nitrohexadecane.

Molecular Properties

Compound Name7-nitrohexadecane
PubChem CID87201115
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Name7-nitrohexadecane
SMILESCCCCCCCCCC(CCCCCC)[N+](=O)[O-]
InChIInChI=1S/C16H33NO2/c1-3-5-7-9-10-11-13-15-16(17(18)19)14-12-8-6-4-2/h16H,3-15H2,1-2H3
InChIKeyVSGXBWMWGLBZPT-UHFFFAOYSA-N
XLogP5.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.44
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 7-nitrohexadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-nitrododecane
CID 11095997
9-nitrooctadecane
CID 87201118
5-nitrononadecane
CID 167528506
9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane
CID 87201342
1-nitroheptane;5-nitrononane;6-nitroundecane
CID 87201345
2-nitrohexadecan-1-ol
CID 87201077
2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane
CID 87201243
12-nitroicosanoic acid
CID 89267062
8-nitropentadec-1-ene
CID 123331556
2-nitrohexane;4-nitrononane;5-nitroundecane
CID 87201330
2,4-dinitropentadecane
CID 163361803
N,N'-bis(2-nitroheptyl)hexane-1,6-diamine
CID 139685395

Frequently Asked Questions

What is the IUPAC name of 7-nitrohexadecane?
The IUPAC name of 7-nitrohexadecane (CID 87201115) is 7-nitrohexadecane.
What is the SMILES notation for 7-nitrohexadecane?
The canonical SMILES for 7-nitrohexadecane is CCCCCCCCCC(CCCCCC)[N+](=O)[O-].
What is the InChIKey of 7-nitrohexadecane?
The InChIKey is VSGXBWMWGLBZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2/c1-3-5-7-9-10-11-13-15-16(17(18)19)14-12-8-6-4-2/h16H,3-15H2,1-2H3.
What are the key properties of 7-nitrohexadecane?
7-nitrohexadecane has a molecular weight of 271.44 g/mol, XLogP of 5.74, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitrohexadecane is sourced from PubChem (CID 87201115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).