(1,6-dinitroso-6-phosphonohexyl)phosphonic acid

C6H14N2O8P2 — CID 57047107

IUPAC(1,6-dinitroso-6-phosphonohexyl)phosphonic acid
SMILESO=NC(CCCCC(N=O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H14N2O8P2/c9-7-5(17(11,12)13)3-1-2-4-6(8-10)18(14,15)16/h5-6H,1-4H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyLXNMRKYSNHGPDY-UHFFFAOYSA-N
MW304.13 g/mol
LogP1.09
Rot. Bonds9

About (1,6-dinitroso-6-phosphonohexyl)phosphonic acid

(1,6-dinitroso-6-phosphonohexyl)phosphonic acid (PubChem CID 57047107) has the molecular formula C6H14N2O8P2 and a molecular weight of 304.13 g/mol. Its IUPAC name is (1,6-dinitroso-6-phosphonohexyl)phosphonic acid.

Molecular Properties

Compound Name(1,6-dinitroso-6-phosphonohexyl)phosphonic acid
PubChem CID57047107
Molecular FormulaC6H14N2O8P2
Molecular Weight304.13 g/mol
Exact Mass304.02
IUPAC Name(1,6-dinitroso-6-phosphonohexyl)phosphonic acid
SMILESO=NC(CCCCC(N=O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H14N2O8P2/c9-7-5(17(11,12)13)3-1-2-4-6(8-10)18(14,15)16/h5-6H,1-4H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyLXNMRKYSNHGPDY-UHFFFAOYSA-N
XLogP1.09
TPSA173.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1,6-dinitroso-6-phosphonohexyl)phosphonic acid 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

(1,13-dinitroso-13-phosphonotridecyl)phosphonic acid
CID 57285640
1,12,12-triphosphonododecylphosphonic acid
CID 175021519
(5-hydroxy-1-phosphonopentyl)phosphonic acid
CID 54062023
(12-hydroxy-1-phosphonododecyl)phosphonic acid
CID 18962773
1-phosphonododecylphosphonic acid
CID 6454178
2,17-dimethyloctadecan-9-ylphosphonic acid
CID 54179333
1-phosphonoicosylphosphonic acid
CID 139609780
hexatriacontan-18-ylphosphonic acid;neodymium
CID 159988610
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
octan-2-ylphosphonic acid
CID 18365588
2-(2-oxohydrazinyl)-5-phosphonopentanoic acid
CID 137407867

Frequently Asked Questions

What is the IUPAC name of (1,6-dinitroso-6-phosphonohexyl)phosphonic acid?
The IUPAC name of (1,6-dinitroso-6-phosphonohexyl)phosphonic acid (CID 57047107) is (1,6-dinitroso-6-phosphonohexyl)phosphonic acid.
What is the SMILES notation for (1,6-dinitroso-6-phosphonohexyl)phosphonic acid?
The canonical SMILES for (1,6-dinitroso-6-phosphonohexyl)phosphonic acid is O=NC(CCCCC(N=O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (1,6-dinitroso-6-phosphonohexyl)phosphonic acid?
The InChIKey is LXNMRKYSNHGPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O8P2/c9-7-5(17(11,12)13)3-1-2-4-6(8-10)18(14,15)16/h5-6H,1-4H2,(H2,11,12,13)(H2,14,15,16).
What are the key properties of (1,6-dinitroso-6-phosphonohexyl)phosphonic acid?
(1,6-dinitroso-6-phosphonohexyl)phosphonic acid has a molecular weight of 304.13 g/mol, XLogP of 1.09, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dinitroso-6-phosphonohexyl)phosphonic acid is sourced from PubChem (CID 57047107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).