2,2,3-trinitropentane

C5H9N3O6 — CID 154144394

IUPAC2,2,3-trinitropentane
SMILESCCC([N+](=O)[O-])C(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H9N3O6/c1-3-4(6(9)10)5(2,7(11)12)8(13)14/h4H,3H2,1-2H3
InChIKeyRRODMKRFVZNCPF-UHFFFAOYSA-N
MW207.14 g/mol
LogP0.31
Rot. Bonds5

About 2,2,3-trinitropentane

2,2,3-trinitropentane (PubChem CID 154144394) has the molecular formula C5H9N3O6 and a molecular weight of 207.14 g/mol. Its IUPAC name is 2,2,3-trinitropentane.

Molecular Properties

Compound Name2,2,3-trinitropentane
PubChem CID154144394
Molecular FormulaC5H9N3O6
Molecular Weight207.14 g/mol
Exact Mass207.05
IUPAC Name2,2,3-trinitropentane
SMILESCCC([N+](=O)[O-])C(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H9N3O6/c1-3-4(6(9)10)5(2,7(11)12)8(13)14/h4H,3H2,1-2H3
InChIKeyRRODMKRFVZNCPF-UHFFFAOYSA-N
XLogP0.31
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.14
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-bromo-2-nitropentan-3-ol
CID 87280074
3-methyl-2-nitrobutane-1,3-diol
CID 88804722
[(2S)-3-methyl-2,3-dinitrobutyl]benzene
CID 139191100
2-nitrobutan-2-ol
CID 87824287
2,2-dimethylpropane trinitrate
CID 18674756
2-methylbutane;nitric acid
CID 158412732
1-nitropropan-1-ol;hydrobromide
CID 174552907
3,3-dimethylpentane;tris(nitric acid)
CID 173399914
2-nitropropane-1,1,2-triol
CID 174858439
1-nitro(113C)ethane
CID 71309579
4-methyl-4-nitropentan-2-ol
CID 12028005
CID 88819167
CID 88819167

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trinitropentane?
The IUPAC name of 2,2,3-trinitropentane (CID 154144394) is 2,2,3-trinitropentane.
What is the SMILES notation for 2,2,3-trinitropentane?
The canonical SMILES for 2,2,3-trinitropentane is CCC([N+](=O)[O-])C(C)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,2,3-trinitropentane?
The InChIKey is RRODMKRFVZNCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O6/c1-3-4(6(9)10)5(2,7(11)12)8(13)14/h4H,3H2,1-2H3.
What are the key properties of 2,2,3-trinitropentane?
2,2,3-trinitropentane has a molecular weight of 207.14 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trinitropentane is sourced from PubChem (CID 154144394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).