1-nitro-5-(5-nitropentyldisulfanyl)pentane

C10H20N2O4S2 — CID 118366802

IUPAC1-nitro-5-(5-nitropentyldisulfanyl)pentane
SMILESO=[N+]([O-])CCCCCSSCCCCC[N+](=O)[O-]
InChIInChI=1S/C10H20N2O4S2/c13-11(14)7-3-1-5-9-17-18-10-6-2-4-8-12(15)16/h1-10H2
InChIKeyISTLANVDTAGKIC-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.26
Rot. Bonds13

About 1-nitro-5-(5-nitropentyldisulfanyl)pentane

1-nitro-5-(5-nitropentyldisulfanyl)pentane (PubChem CID 118366802) has the molecular formula C10H20N2O4S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-nitro-5-(5-nitropentyldisulfanyl)pentane.

Molecular Properties

Compound Name1-nitro-5-(5-nitropentyldisulfanyl)pentane
PubChem CID118366802
Molecular FormulaC10H20N2O4S2
Molecular Weight296.41 g/mol
Exact Mass296.09
IUPAC Name1-nitro-5-(5-nitropentyldisulfanyl)pentane
SMILESO=[N+]([O-])CCCCCSSCCCCC[N+](=O)[O-]
InChIInChI=1S/C10H20N2O4S2/c13-11(14)7-3-1-5-9-17-18-10-6-2-4-8-12(15)16/h1-10H2
InChIKeyISTLANVDTAGKIC-UHFFFAOYSA-N
XLogP3.26
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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

1,13-dinitrotridecane
CID 19902714
1-nitrotriacontane
CID 154217337
1-nitropentane;uranium
CID 163660530
5-nitropentan-1-amine
CID 18987841
1-iodo-6-nitrohexane
CID 86202424
17-nitroheptadecanal
CID 173492180
14-nitrotetradecanoic acid
CID 21425099
1,9-dinitrononan-5-one
CID 57313336
13-nitrotridecan-2-ol
CID 11096871
sodium 2-nitroethanolate
CID 15264148
methyl 8-nitrooctanoate
CID 13411627
9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane
CID 87201342

Frequently Asked Questions

What is the IUPAC name of 1-nitro-5-(5-nitropentyldisulfanyl)pentane?
The IUPAC name of 1-nitro-5-(5-nitropentyldisulfanyl)pentane (CID 118366802) is 1-nitro-5-(5-nitropentyldisulfanyl)pentane.
What is the SMILES notation for 1-nitro-5-(5-nitropentyldisulfanyl)pentane?
The canonical SMILES for 1-nitro-5-(5-nitropentyldisulfanyl)pentane is O=[N+]([O-])CCCCCSSCCCCC[N+](=O)[O-].
What is the InChIKey of 1-nitro-5-(5-nitropentyldisulfanyl)pentane?
The InChIKey is ISTLANVDTAGKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S2/c13-11(14)7-3-1-5-9-17-18-10-6-2-4-8-12(15)16/h1-10H2.
What are the key properties of 1-nitro-5-(5-nitropentyldisulfanyl)pentane?
1-nitro-5-(5-nitropentyldisulfanyl)pentane has a molecular weight of 296.41 g/mol, XLogP of 3.26, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-5-(5-nitropentyldisulfanyl)pentane is sourced from PubChem (CID 118366802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).