3,3,3-trinitropropan-1-amine

C3H6N4O6 — CID 23423628

IUPAC3,3,3-trinitropropan-1-amine
SMILESNCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H6N4O6/c4-2-1-3(5(8)9,6(10)11)7(12)13/h1-2,4H2
InChIKeyJUICPNATEFODEC-UHFFFAOYSA-N
MW194.10 g/mol
LogP-1.18
Rot. Bonds5

About 3,3,3-trinitropropan-1-amine

3,3,3-trinitropropan-1-amine (PubChem CID 23423628) has the molecular formula C3H6N4O6 and a molecular weight of 194.10 g/mol. Its IUPAC name is 3,3,3-trinitropropan-1-amine.

Molecular Properties

Compound Name3,3,3-trinitropropan-1-amine
PubChem CID23423628
Molecular FormulaC3H6N4O6
Molecular Weight194.10 g/mol
Exact Mass194.03
IUPAC Name3,3,3-trinitropropan-1-amine
SMILESNCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H6N4O6/c4-2-1-3(5(8)9,6(10)11)7(12)13/h1-2,4H2
InChIKeyJUICPNATEFODEC-UHFFFAOYSA-N
XLogP-1.18
TPSA155.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.10
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 3,3,3-trinitropropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-3-nitropentane-1,5-diamine;dihydrochloride
CID 131872100
ethane-1,2-diamine dinitrate
CID 3015097
silver;tris(ethane-1,2-diamine);nitrate
CID 173442409
ethane-1,2-diamine;platinum(2+);dinitrate
CID 11406311
CID 88765184
CID 88765184
1-bromo-3-chloro-3-nitrobutane
CID 12512624
bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate
CID 139202149
1-nitro-2-(2,2,2-trinitroethyl)guanidine
CID 12938666
2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline
CID 71366056
silver;2-aminoethanol;nitrate
CID 86737465
2-aminoethanol;bis(nitric acid)
CID 22257240
sulfane;trichloro(nitro)methane
CID 158062482

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trinitropropan-1-amine?
The IUPAC name of 3,3,3-trinitropropan-1-amine (CID 23423628) is 3,3,3-trinitropropan-1-amine.
What is the SMILES notation for 3,3,3-trinitropropan-1-amine?
The canonical SMILES for 3,3,3-trinitropropan-1-amine is NCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 3,3,3-trinitropropan-1-amine?
The InChIKey is JUICPNATEFODEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N4O6/c4-2-1-3(5(8)9,6(10)11)7(12)13/h1-2,4H2.
What are the key properties of 3,3,3-trinitropropan-1-amine?
3,3,3-trinitropropan-1-amine has a molecular weight of 194.10 g/mol, XLogP of -1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trinitropropan-1-amine is sourced from PubChem (CID 23423628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).