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

C5H14N6O4 — CID 87840251

IUPAC2,3-dinitropentane-1,1,1,2-tetramine
SMILESCCC([N+](=O)[O-])C(N)([N+](=O)[O-])C(N)(N)N
InChIInChI=1S/C5H14N6O4/c1-2-3(10(12)13)4(6,11(14)15)5(7,8)9/h3H,2,6-9H2,1H3
InChIKeyCVLUUBOAWJAQFF-UHFFFAOYSA-N
MW222.20 g/mol
LogP-2.50
Rot. Bonds5

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

2,3-dinitropentane-1,1,1,2-tetramine (PubChem CID 87840251) has the molecular formula C5H14N6O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2,3-dinitropentane-1,1,1,2-tetramine.

Molecular Properties

Compound Name2,3-dinitropentane-1,1,1,2-tetramine
PubChem CID87840251
Molecular FormulaC5H14N6O4
Molecular Weight222.20 g/mol
Exact Mass222.11
IUPAC Name2,3-dinitropentane-1,1,1,2-tetramine
SMILESCCC([N+](=O)[O-])C(N)([N+](=O)[O-])C(N)(N)N
InChIInChI=1S/C5H14N6O4/c1-2-3(10(12)13)4(6,11(14)15)5(7,8)9/h3H,2,6-9H2,1H3
InChIKeyCVLUUBOAWJAQFF-UHFFFAOYSA-N
XLogP-2.50
TPSA190.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-2.50
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 2,3-dinitropentane-1,1,1,2-tetramine?
The IUPAC name of 2,3-dinitropentane-1,1,1,2-tetramine (CID 87840251) is 2,3-dinitropentane-1,1,1,2-tetramine.
What is the SMILES notation for 2,3-dinitropentane-1,1,1,2-tetramine?
The canonical SMILES for 2,3-dinitropentane-1,1,1,2-tetramine is CCC([N+](=O)[O-])C(N)([N+](=O)[O-])C(N)(N)N.
What is the InChIKey of 2,3-dinitropentane-1,1,1,2-tetramine?
The InChIKey is CVLUUBOAWJAQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N6O4/c1-2-3(10(12)13)4(6,11(14)15)5(7,8)9/h3H,2,6-9H2,1H3.
What are the key properties of 2,3-dinitropentane-1,1,1,2-tetramine?
2,3-dinitropentane-1,1,1,2-tetramine has a molecular weight of 222.20 g/mol, XLogP of -2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dinitropentane-1,1,1,2-tetramine is sourced from PubChem (CID 87840251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).