6-nitrododecane

C12H25NO2 — CID 11095997

IUPAC6-nitrododecane
SMILESCCCCCCC(CCCCC)[N+](=O)[O-]
InChIInChI=1S/C12H25NO2/c1-3-5-7-9-11-12(13(14)15)10-8-6-4-2/h12H,3-11H2,1-2H3
InChIKeyGTIJODIXINDAGO-UHFFFAOYSA-N
MW215.34 g/mol
LogP4.18
Rot. Bonds10

About 6-nitrododecane

6-nitrododecane (PubChem CID 11095997) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 6-nitrododecane.

Molecular Properties

Compound Name6-nitrododecane
PubChem CID11095997
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name6-nitrododecane
SMILESCCCCCCC(CCCCC)[N+](=O)[O-]
InChIInChI=1S/C12H25NO2/c1-3-5-7-9-11-12(13(14)15)10-8-6-4-2/h12H,3-11H2,1-2H3
InChIKeyGTIJODIXINDAGO-UHFFFAOYSA-N
XLogP4.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 54.18
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'}

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Related Compounds

7-nitrohexadecane
CID 87201115
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
2-nitrohexane;4-nitrononane;5-nitroundecane
CID 87201330
12-nitroicosanoic acid
CID 89267062
8-nitropentadec-1-ene
CID 123331556
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 6-nitrododecane?
The IUPAC name of 6-nitrododecane (CID 11095997) is 6-nitrododecane.
What is the SMILES notation for 6-nitrododecane?
The canonical SMILES for 6-nitrododecane is CCCCCCC(CCCCC)[N+](=O)[O-].
What is the InChIKey of 6-nitrododecane?
The InChIKey is GTIJODIXINDAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-3-5-7-9-11-12(13(14)15)10-8-6-4-2/h12H,3-11H2,1-2H3.
What are the key properties of 6-nitrododecane?
6-nitrododecane has a molecular weight of 215.34 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrododecane is sourced from PubChem (CID 11095997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).