(6-amino-1,3-benzodioxol-5-yl)phosphonic acid

C7H8NO5P — CID 118959209

IUPAC(6-amino-1,3-benzodioxol-5-yl)phosphonic acid
SMILESNc1cc2c(cc1P(=O)(O)O)OCO2
InChIInChI=1S/C7H8NO5P/c8-4-1-5-6(13-3-12-5)2-7(4)14(9,10)11/h1-2H,3,8H2,(H2,9,10,11)
InChIKeySPBQAUSSHNOYIG-UHFFFAOYSA-N
MW217.12 g/mol
LogP-0.20
Rot. Bonds1

About (6-amino-1,3-benzodioxol-5-yl)phosphonic acid

(6-amino-1,3-benzodioxol-5-yl)phosphonic acid (PubChem CID 118959209) has the molecular formula C7H8NO5P and a molecular weight of 217.12 g/mol. Its IUPAC name is (6-amino-1,3-benzodioxol-5-yl)phosphonic acid.

Molecular Properties

Compound Name(6-amino-1,3-benzodioxol-5-yl)phosphonic acid
PubChem CID118959209
Molecular FormulaC7H8NO5P
Molecular Weight217.12 g/mol
Exact Mass217.01
IUPAC Name(6-amino-1,3-benzodioxol-5-yl)phosphonic acid
SMILESNc1cc2c(cc1P(=O)(O)O)OCO2
InChIInChI=1S/C7H8NO5P/c8-4-1-5-6(13-3-12-5)2-7(4)14(9,10)11/h1-2H,3,8H2,(H2,9,10,11)
InChIKeySPBQAUSSHNOYIG-UHFFFAOYSA-N
XLogP-0.20
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.12
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxole-5,6-diamine;dihydrate
CID 175096617
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
6-amino-1,3-benzodioxole-5-sulfonamide
CID 130018278
6-amino-N-(3,3-dimethylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543392
1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone
CID 139571740
6-ethyl-1,3-benzodioxol-5-amine;N-methylmethanamine
CID 70549954
6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543193
6-amino-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543416
6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 103543432
6-amino-N-(1-cyclohexylethyl)-1,3-benzodioxole-5-carboxamide
CID 103543073
6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543329
6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine
CID 55255862

Frequently Asked Questions

What is the IUPAC name of (6-amino-1,3-benzodioxol-5-yl)phosphonic acid?
The IUPAC name of (6-amino-1,3-benzodioxol-5-yl)phosphonic acid (CID 118959209) is (6-amino-1,3-benzodioxol-5-yl)phosphonic acid.
What is the SMILES notation for (6-amino-1,3-benzodioxol-5-yl)phosphonic acid?
The canonical SMILES for (6-amino-1,3-benzodioxol-5-yl)phosphonic acid is Nc1cc2c(cc1P(=O)(O)O)OCO2.
What is the InChIKey of (6-amino-1,3-benzodioxol-5-yl)phosphonic acid?
The InChIKey is SPBQAUSSHNOYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8NO5P/c8-4-1-5-6(13-3-12-5)2-7(4)14(9,10)11/h1-2H,3,8H2,(H2,9,10,11).
What are the key properties of (6-amino-1,3-benzodioxol-5-yl)phosphonic acid?
(6-amino-1,3-benzodioxol-5-yl)phosphonic acid has a molecular weight of 217.12 g/mol, XLogP of -0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-1,3-benzodioxol-5-yl)phosphonic acid is sourced from PubChem (CID 118959209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).