azepan-1-ylphosphonic acid

C6H14NO3P — CID 13100816

IUPACazepan-1-ylphosphonic acid
SMILESO=P(O)(O)N1CCCCCC1
InChIInChI=1S/C6H14NO3P/c8-11(9,10)7-5-3-1-2-4-6-7/h1-6H2,(H2,8,9,10)
InChIKeyYZWQCGUDHHKFBD-UHFFFAOYSA-N
MW179.16 g/mol
LogP0.96
Rot. Bonds1

About azepan-1-ylphosphonic acid

azepan-1-ylphosphonic acid (PubChem CID 13100816) has the molecular formula C6H14NO3P and a molecular weight of 179.16 g/mol. Its IUPAC name is azepan-1-ylphosphonic acid.

Molecular Properties

Compound Nameazepan-1-ylphosphonic acid
PubChem CID13100816
Molecular FormulaC6H14NO3P
Molecular Weight179.16 g/mol
Exact Mass179.07
IUPAC Nameazepan-1-ylphosphonic acid
SMILESO=P(O)(O)N1CCCCCC1
InChIInChI=1S/C6H14NO3P/c8-11(9,10)7-5-3-1-2-4-6-7/h1-6H2,(H2,8,9,10)
InChIKeyYZWQCGUDHHKFBD-UHFFFAOYSA-N
XLogP0.96
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.16
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

pyrrolidin-1-ylphosphonic acid
CID 18956500
cyclohexane;phosphoric acid
CID 66712199
azane;cyclopropane;phosphoric acid
CID 67655484
imino-tri(piperidin-1-yl)-λ5-phosphane
CID 12824542
piperidin-1-ylmethylsulfanylphosphonic acid
CID 167617396
N-dipyrrolidin-1-ylphosphoryl-N-methylmethanamine
CID 23274141
(2-oxo-2-piperidin-1-ylethyl)phosphonic acid
CID 19906153
azetidine;phosphoric acid
CID 172755037
1-[pyrrolidin-1-yl(pyrrolidin-1-yloxy)phosphoryl]oxypyrrolidine
CID 174949152
cyano(pyrrolidin-1-yloxy)phosphinic acid
CID 54056466
1-dipropoxyphosphorylpiperidine
CID 3767589
bis[(tripyrrolidin-1-yl-λ5-phosphanylidene)amino]phosphanylimino-tripyrrolidin-1-yl-λ5-phosphane
CID 87919987

Frequently Asked Questions

What is the IUPAC name of azepan-1-ylphosphonic acid?
The IUPAC name of azepan-1-ylphosphonic acid (CID 13100816) is azepan-1-ylphosphonic acid.
What is the SMILES notation for azepan-1-ylphosphonic acid?
The canonical SMILES for azepan-1-ylphosphonic acid is O=P(O)(O)N1CCCCCC1.
What is the InChIKey of azepan-1-ylphosphonic acid?
The InChIKey is YZWQCGUDHHKFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO3P/c8-11(9,10)7-5-3-1-2-4-6-7/h1-6H2,(H2,8,9,10).
What are the key properties of azepan-1-ylphosphonic acid?
azepan-1-ylphosphonic acid has a molecular weight of 179.16 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-ylphosphonic acid is sourced from PubChem (CID 13100816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).