3H-indol-1-ium-1-ylphosphonic acid chloride

C8H9ClNO3P — CID 161323382

IUPAC3H-indol-1-ium-1-ylphosphonic acid chloride
SMILESO=P(O)(O)[N+]1=CCc2ccccc21.[Cl-]
InChIInChI=1S/C8H8NO3P.ClH/c10-13(11,12)9-6-5-7-3-1-2-4-8(7)9;/h1-4,6H,5H2,(H-,10,11,12);1H
InChIKeySIYBMUJEMCUINK-UHFFFAOYSA-N
MW233.59 g/mol
LogP-1.95
Rot. Bonds1

About 3H-indol-1-ium-1-ylphosphonic acid chloride

3H-indol-1-ium-1-ylphosphonic acid chloride (PubChem CID 161323382) has the molecular formula C8H9ClNO3P and a molecular weight of 233.59 g/mol. Its IUPAC name is 3H-indol-1-ium-1-ylphosphonic acid chloride.

Molecular Properties

Compound Name3H-indol-1-ium-1-ylphosphonic acid chloride
PubChem CID161323382
Molecular FormulaC8H9ClNO3P
Molecular Weight233.59 g/mol
Exact Mass233.00
IUPAC Name3H-indol-1-ium-1-ylphosphonic acid chloride
SMILESO=P(O)(O)[N+]1=CCc2ccccc21.[Cl-]
InChIInChI=1S/C8H8NO3P.ClH/c10-13(11,12)9-6-5-7-3-1-2-4-8(7)9;/h1-4,6H,5H2,(H-,10,11,12);1H
InChIKeySIYBMUJEMCUINK-UHFFFAOYSA-N
XLogP-1.95
TPSA60.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.59
LogP ≤ 5-1.95
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

1-oxo-4H-quinolin-1-ium-2-ol
CID 21299120
4H-cinnolin-1-ium 1-oxide
CID 19700683
3H-2,1-benzoxazol-1-ium 1-oxide
CID 10085316
4-(3H-indol-1-ium-1-yl)butane-1-sulfonate
CID 154463008
diphenylphosphinic acid chloride
CID 53401992
dicopper;tetrakis(hydroxy(pyridin-2-yl)phosphinate)
CID 139152529
(2-amino-1,3-dihydroinden-2-yl)phosphonic acid;hydrochloride
CID 70700922
(4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one
CID 90044856
phosphoric acid;5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,3,4-tetrahydronaphthalene
CID 23110735
carbonic acid;1,2,3,4-tetrahydronaphthalene
CID 175229813
[2,3-dihydro-1H-inden-2-yl(hydroxy)phosphoryl]methylazanium
CID 7714777
N,N-diphenylhydroxylamine;phosphoric acid
CID 175346911

Frequently Asked Questions

What is the IUPAC name of 3H-indol-1-ium-1-ylphosphonic acid chloride?
The IUPAC name of 3H-indol-1-ium-1-ylphosphonic acid chloride (CID 161323382) is 3H-indol-1-ium-1-ylphosphonic acid chloride.
What is the SMILES notation for 3H-indol-1-ium-1-ylphosphonic acid chloride?
The canonical SMILES for 3H-indol-1-ium-1-ylphosphonic acid chloride is O=P(O)(O)[N+]1=CCc2ccccc21.[Cl-].
What is the InChIKey of 3H-indol-1-ium-1-ylphosphonic acid chloride?
The InChIKey is SIYBMUJEMCUINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8NO3P.ClH/c10-13(11,12)9-6-5-7-3-1-2-4-8(7)9;/h1-4,6H,5H2,(H-,10,11,12);1H.
What are the key properties of 3H-indol-1-ium-1-ylphosphonic acid chloride?
3H-indol-1-ium-1-ylphosphonic acid chloride has a molecular weight of 233.59 g/mol, XLogP of -1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-indol-1-ium-1-ylphosphonic acid chloride is sourced from PubChem (CID 161323382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).