3,5-dinitropentane-1,1,1,2-tetramine

C5H14N6O4 — CID 23132544

IUPAC3,5-dinitropentane-1,1,1,2-tetramine
SMILESNC(C(CC[N+](=O)[O-])[N+](=O)[O-])C(N)(N)N
InChIInChI=1S/C5H14N6O4/c6-4(5(7,8)9)3(11(14)15)1-2-10(12)13/h3-4H,1-2,6-9H2
InChIKeyBUBWLJCIVYMPNS-UHFFFAOYSA-N
MW222.21 g/mol
LogP-2.84
Rot. Bonds6

About 3,5-dinitropentane-1,1,1,2-tetramine

3,5-dinitropentane-1,1,1,2-tetramine (PubChem CID 23132544) has the molecular formula C5H14N6O4 and a molecular weight of 222.21 g/mol. Its IUPAC name is 3,5-dinitropentane-1,1,1,2-tetramine.

Molecular Properties

Compound Name3,5-dinitropentane-1,1,1,2-tetramine
PubChem CID23132544
Molecular FormulaC5H14N6O4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC Name3,5-dinitropentane-1,1,1,2-tetramine
SMILESNC(C(CC[N+](=O)[O-])[N+](=O)[O-])C(N)(N)N
InChIInChI=1S/C5H14N6O4/c6-4(5(7,8)9)3(11(14)15)1-2-10(12)13/h3-4H,1-2,6-9H2
InChIKeyBUBWLJCIVYMPNS-UHFFFAOYSA-N
XLogP-2.84
TPSA190.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 5-2.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3,5-dinitropentane-1,1,1,2-tetramine?
The IUPAC name of 3,5-dinitropentane-1,1,1,2-tetramine (CID 23132544) is 3,5-dinitropentane-1,1,1,2-tetramine.
What is the SMILES notation for 3,5-dinitropentane-1,1,1,2-tetramine?
The canonical SMILES for 3,5-dinitropentane-1,1,1,2-tetramine is NC(C(CC[N+](=O)[O-])[N+](=O)[O-])C(N)(N)N.
What is the InChIKey of 3,5-dinitropentane-1,1,1,2-tetramine?
The InChIKey is BUBWLJCIVYMPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N6O4/c6-4(5(7,8)9)3(11(14)15)1-2-10(12)13/h3-4H,1-2,6-9H2.
What are the key properties of 3,5-dinitropentane-1,1,1,2-tetramine?
3,5-dinitropentane-1,1,1,2-tetramine has a molecular weight of 222.21 g/mol, XLogP of -2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitropentane-1,1,1,2-tetramine is sourced from PubChem (CID 23132544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).