bis(propan-1-amine);1,3,5-trinitrobenzene

C12H21N5O6 — CID 71444758

IUPACbis(propan-1-amine);1,3,5-trinitrobenzene
SMILESCCCN.CCCN.O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O6.2C3H9N/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*1-2-3-4/h1-3H;2*2-4H2,1H3
InChIKeyIPDKTLVVRWRLNT-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.12
Rot. Bonds5

About bis(propan-1-amine);1,3,5-trinitrobenzene

bis(propan-1-amine);1,3,5-trinitrobenzene (PubChem CID 71444758) has the molecular formula C12H21N5O6 and a molecular weight of 331.33 g/mol. Its IUPAC name is bis(propan-1-amine);1,3,5-trinitrobenzene.

Molecular Properties

Compound Namebis(propan-1-amine);1,3,5-trinitrobenzene
PubChem CID71444758
Molecular FormulaC12H21N5O6
Molecular Weight331.33 g/mol
Exact Mass331.15
IUPAC Namebis(propan-1-amine);1,3,5-trinitrobenzene
SMILESCCCN.CCCN.O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O6.2C3H9N/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*1-2-3-4/h1-3H;2*2-4H2,1H3
InChIKeyIPDKTLVVRWRLNT-UHFFFAOYSA-N
XLogP2.12
TPSA181.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 bis(propan-1-amine);1,3,5-trinitrobenzene?
The IUPAC name of bis(propan-1-amine);1,3,5-trinitrobenzene (CID 71444758) is bis(propan-1-amine);1,3,5-trinitrobenzene.
What is the SMILES notation for bis(propan-1-amine);1,3,5-trinitrobenzene?
The canonical SMILES for bis(propan-1-amine);1,3,5-trinitrobenzene is CCCN.CCCN.O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of bis(propan-1-amine);1,3,5-trinitrobenzene?
The InChIKey is IPDKTLVVRWRLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O6.2C3H9N/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*1-2-3-4/h1-3H;2*2-4H2,1H3.
What are the key properties of bis(propan-1-amine);1,3,5-trinitrobenzene?
bis(propan-1-amine);1,3,5-trinitrobenzene has a molecular weight of 331.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-1-amine);1,3,5-trinitrobenzene is sourced from PubChem (CID 71444758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).