1,13-dinitrotridecane

C13H26N2O4 — CID 19902714

IUPAC1,13-dinitrotridecane
SMILESO=[N+]([O-])CCCCCCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C13H26N2O4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h1-13H2
InChIKeyQPJHYIHVZITHIH-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.83
Rot. Bonds14

About 1,13-dinitrotridecane

1,13-dinitrotridecane (PubChem CID 19902714) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1,13-dinitrotridecane.

Molecular Properties

Compound Name1,13-dinitrotridecane
PubChem CID19902714
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name1,13-dinitrotridecane
SMILESO=[N+]([O-])CCCCCCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C13H26N2O4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h1-13H2
InChIKeyQPJHYIHVZITHIH-UHFFFAOYSA-N
XLogP3.83
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-nitrotriacontane
CID 154217337
1-nitropentane;uranium
CID 163660530
5-nitropentan-1-amine
CID 18987841
1-iodo-6-nitrohexane
CID 86202424
1-nitro-5-(5-nitropentyldisulfanyl)pentane
CID 118366802
17-nitroheptadecanal
CID 173492180
14-nitrotetradecanoic acid
CID 21425099
1,9-dinitrononan-5-one
CID 57313336
13-nitrotridecan-2-ol
CID 11096871
methyl 8-nitrooctanoate
CID 13411627
9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane
CID 87201342
1-nitroheptane;5-nitrononane;6-nitroundecane
CID 87201345

Frequently Asked Questions

What is the IUPAC name of 1,13-dinitrotridecane?
The IUPAC name of 1,13-dinitrotridecane (CID 19902714) is 1,13-dinitrotridecane.
What is the SMILES notation for 1,13-dinitrotridecane?
The canonical SMILES for 1,13-dinitrotridecane is O=[N+]([O-])CCCCCCCCCCCCC[N+](=O)[O-].
What is the InChIKey of 1,13-dinitrotridecane?
The InChIKey is QPJHYIHVZITHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h1-13H2.
What are the key properties of 1,13-dinitrotridecane?
1,13-dinitrotridecane has a molecular weight of 274.36 g/mol, XLogP of 3.83, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13-dinitrotridecane is sourced from PubChem (CID 19902714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).