methyl 2-[bis(2,2-dinitropropyl)amino]acetate

C9H15N5O10 — CID 23314308

IUPACmethyl 2-[bis(2,2-dinitropropyl)amino]acetate
SMILESCOC(=O)CN(CC(C)([N+](=O)[O-])[N+](=O)[O-])CC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H15N5O10/c1-8(11(16)17,12(18)19)5-10(4-7(15)24-3)6-9(2,13(20)21)14(22)23/h4-6H2,1-3H3
InChIKeyZXJJJATVAPCUIY-UHFFFAOYSA-N
MW353.24 g/mol
LogP-1.00
Rot. Bonds10

About methyl 2-[bis(2,2-dinitropropyl)amino]acetate

methyl 2-[bis(2,2-dinitropropyl)amino]acetate (PubChem CID 23314308) has the molecular formula C9H15N5O10 and a molecular weight of 353.24 g/mol. Its IUPAC name is methyl 2-[bis(2,2-dinitropropyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[bis(2,2-dinitropropyl)amino]acetate
PubChem CID23314308
Molecular FormulaC9H15N5O10
Molecular Weight353.24 g/mol
Exact Mass353.08
IUPAC Namemethyl 2-[bis(2,2-dinitropropyl)amino]acetate
SMILESCOC(=O)CN(CC(C)([N+](=O)[O-])[N+](=O)[O-])CC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H15N5O10/c1-8(11(16)17,12(18)19)5-10(4-7(15)24-3)6-9(2,13(20)21)14(22)23/h4-6H2,1-3H3
InChIKeyZXJJJATVAPCUIY-UHFFFAOYSA-N
XLogP-1.00
TPSA202.10 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.24
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 methyl 2-[bis(2,2-dinitropropyl)amino]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(2,2-dinitropropyl)amino]acetate?
The IUPAC name of methyl 2-[bis(2,2-dinitropropyl)amino]acetate (CID 23314308) is methyl 2-[bis(2,2-dinitropropyl)amino]acetate.
What is the SMILES notation for methyl 2-[bis(2,2-dinitropropyl)amino]acetate?
The canonical SMILES for methyl 2-[bis(2,2-dinitropropyl)amino]acetate is COC(=O)CN(CC(C)([N+](=O)[O-])[N+](=O)[O-])CC(C)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of methyl 2-[bis(2,2-dinitropropyl)amino]acetate?
The InChIKey is ZXJJJATVAPCUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O10/c1-8(11(16)17,12(18)19)5-10(4-7(15)24-3)6-9(2,13(20)21)14(22)23/h4-6H2,1-3H3.
What are the key properties of methyl 2-[bis(2,2-dinitropropyl)amino]acetate?
methyl 2-[bis(2,2-dinitropropyl)amino]acetate has a molecular weight of 353.24 g/mol, XLogP of -1.00, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(2,2-dinitropropyl)amino]acetate is sourced from PubChem (CID 23314308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).