1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid

C11H12N5O7P — CID 139905600

IUPAC1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid
SMILESCC(N)P(=O)(O)Oc1cc(-n2ccnc2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N5O7P/c1-7(12)24(21,22)23-11-5-8(14-3-2-13-6-14)9(15(17)18)4-10(11)16(19)20/h2-7H,12H2,1H3,(H,21,22)
InChIKeyLDDXEFAQKJOFIA-UHFFFAOYSA-N
MW357.22 g/mol
LogP1.56
Rot. Bonds6

About 1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid

1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid (PubChem CID 139905600) has the molecular formula C11H12N5O7P and a molecular weight of 357.22 g/mol. Its IUPAC name is 1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid.

Molecular Properties

Compound Name1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid
PubChem CID139905600
Molecular FormulaC11H12N5O7P
Molecular Weight357.22 g/mol
Exact Mass357.05
IUPAC Name1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid
SMILESCC(N)P(=O)(O)Oc1cc(-n2ccnc2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N5O7P/c1-7(12)24(21,22)23-11-5-8(14-3-2-13-6-14)9(15(17)18)4-10(11)16(19)20/h2-7H,12H2,1H3,(H,21,22)
InChIKeyLDDXEFAQKJOFIA-UHFFFAOYSA-N
XLogP1.56
TPSA176.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid 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 1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid?
The IUPAC name of 1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid (CID 139905600) is 1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid.
What is the SMILES notation for 1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid?
The canonical SMILES for 1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid is CC(N)P(=O)(O)Oc1cc(-n2ccnc2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid?
The InChIKey is LDDXEFAQKJOFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N5O7P/c1-7(12)24(21,22)23-11-5-8(14-3-2-13-6-14)9(15(17)18)4-10(11)16(19)20/h2-7H,12H2,1H3,(H,21,22).
What are the key properties of 1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid?
1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid has a molecular weight of 357.22 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl-(5-imidazol-1-yl-2,4-dinitrophenoxy)phosphinic acid is sourced from PubChem (CID 139905600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).