[1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid

C10H12Cl2NO5P — CID 15949469

IUPAC[1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid
SMILESO=CN(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIInChI=1S/C10H12Cl2NO5P/c11-8-2-1-7(5-9(8)12)10(19(16,17)18)3-4-13(15)6-14/h1-2,5-6,10,15H,3-4H2,(H2,16,17,18)
InChIKeyAJGPMMOCRYQLNY-UHFFFAOYSA-N
MW328.09 g/mol
LogP2.45
Rot. Bonds6

About [1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid

[1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid (PubChem CID 15949469) has the molecular formula C10H12Cl2NO5P and a molecular weight of 328.09 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid
PubChem CID15949469
Molecular FormulaC10H12Cl2NO5P
Molecular Weight328.09 g/mol
Exact Mass326.98
IUPAC Name[1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid
SMILESO=CN(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIInChI=1S/C10H12Cl2NO5P/c11-8-2-1-7(5-9(8)12)10(19(16,17)18)3-4-13(15)6-14/h1-2,5-6,10,15H,3-4H2,(H2,16,17,18)
InChIKeyAJGPMMOCRYQLNY-UHFFFAOYSA-N
XLogP2.45
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.09
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3-acetyloxybenzoyl)-hydroxyamino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid
CID 71818539
[1-(3,4-dichlorophenyl)-3-[hydroxy-[2-(thiophen-2-ylmethyl)benzoyl]amino]propyl]phosphonic acid
CID 71818399
[(R)-amino-(3,4-dichlorophenyl)methyl]phosphonic acid
CID 11086348
[1-(3,4-dichlorophenyl)-3-phenylmethoxyiminopropyl]phosphonic acid
CID 154512121
N-[3-(3,4-dichlorophenyl)-3-dimethylphosphorylpropyl]-N-phenylmethoxyacetamide
CID 174340138
[(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid
CID 72711294
N-[2-[(3,4-dichlorophenyl)methyl]-3-oxopropyl]-N-hydroxyformamide
CID 173115549
[(3,4-dichlorophenyl)-[2-(hydroxyamino)-2-oxoethyl]sulfanylmethyl]phosphonic acid
CID 72711518
4-chloro-4-(3,4-dichlorophenyl)butan-1-ol
CID 82366996
2-(3,4-dichlorophenyl)-2-(dimethylamino)acetaldehyde
CID 116908705
2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile
CID 82089128
(3,4-dichlorophenyl)-hydroxymethanesulfonic acid
CID 103574429

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid?
The IUPAC name of [1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid (CID 15949469) is [1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid?
The canonical SMILES for [1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid is O=CN(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O.
What is the InChIKey of [1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid?
The InChIKey is AJGPMMOCRYQLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2NO5P/c11-8-2-1-7(5-9(8)12)10(19(16,17)18)3-4-13(15)6-14/h1-2,5-6,10,15H,3-4H2,(H2,16,17,18).
What are the key properties of [1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid?
[1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid has a molecular weight of 328.09 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-3-[formyl(hydroxy)amino]propyl]phosphonic acid is sourced from PubChem (CID 15949469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).