2-[bis(2,2-dinitropropyl)amino]propanoic acid

C9H15N5O10 — CID 86740873

IUPAC2-[bis(2,2-dinitropropyl)amino]propanoic acid
SMILESCC(C(=O)O)N(CC(C)([N+](=O)[O-])[N+](=O)[O-])CC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H15N5O10/c1-6(7(15)16)10(4-8(2,11(17)18)12(19)20)5-9(3,13(21)22)14(23)24/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyBQQSWNSBIOEUEG-UHFFFAOYSA-N
MW353.24 g/mol
LogP-0.70
Rot. Bonds10

About 2-[bis(2,2-dinitropropyl)amino]propanoic acid

2-[bis(2,2-dinitropropyl)amino]propanoic acid (PubChem CID 86740873) has the molecular formula C9H15N5O10 and a molecular weight of 353.24 g/mol. Its IUPAC name is 2-[bis(2,2-dinitropropyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[bis(2,2-dinitropropyl)amino]propanoic acid
PubChem CID86740873
Molecular FormulaC9H15N5O10
Molecular Weight353.24 g/mol
Exact Mass353.08
IUPAC Name2-[bis(2,2-dinitropropyl)amino]propanoic acid
SMILESCC(C(=O)O)N(CC(C)([N+](=O)[O-])[N+](=O)[O-])CC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H15N5O10/c1-6(7(15)16)10(4-8(2,11(17)18)12(19)20)5-9(3,13(21)22)14(23)24/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyBQQSWNSBIOEUEG-UHFFFAOYSA-N
XLogP-0.70
TPSA213.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[bis(2,2-dinitropropyl)amino]propanoic acid?
The IUPAC name of 2-[bis(2,2-dinitropropyl)amino]propanoic acid (CID 86740873) is 2-[bis(2,2-dinitropropyl)amino]propanoic acid.
What is the SMILES notation for 2-[bis(2,2-dinitropropyl)amino]propanoic acid?
The canonical SMILES for 2-[bis(2,2-dinitropropyl)amino]propanoic acid is CC(C(=O)O)N(CC(C)([N+](=O)[O-])[N+](=O)[O-])CC(C)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-[bis(2,2-dinitropropyl)amino]propanoic acid?
The InChIKey is BQQSWNSBIOEUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O10/c1-6(7(15)16)10(4-8(2,11(17)18)12(19)20)5-9(3,13(21)22)14(23)24/h6H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-[bis(2,2-dinitropropyl)amino]propanoic acid?
2-[bis(2,2-dinitropropyl)amino]propanoic acid has a molecular weight of 353.24 g/mol, XLogP of -0.70, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2,2-dinitropropyl)amino]propanoic acid is sourced from PubChem (CID 86740873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).