[[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate

C9H12ClN2O7P — CID 88528482

IUPAC[[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate
SMILESO=[N+]([O-])c1ccc(C(Cl)C(CO)NOP(=O)(O)O)cc1
InChIInChI=1S/C9H12ClN2O7P/c10-9(8(5-13)11-19-20(16,17)18)6-1-3-7(4-2-6)12(14)15/h1-4,8-9,11,13H,5H2,(H2,16,17,18)
InChIKeyTXKCNIOMEBUIDB-UHFFFAOYSA-N
MW326.63 g/mol
LogP0.85
Rot. Bonds7

About [[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate

[[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate (PubChem CID 88528482) has the molecular formula C9H12ClN2O7P and a molecular weight of 326.63 g/mol. Its IUPAC name is [[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate.

Molecular Properties

Compound Name[[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate
PubChem CID88528482
Molecular FormulaC9H12ClN2O7P
Molecular Weight326.63 g/mol
Exact Mass326.01
IUPAC Name[[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate
SMILESO=[N+]([O-])c1ccc(C(Cl)C(CO)NOP(=O)(O)O)cc1
InChIInChI=1S/C9H12ClN2O7P/c10-9(8(5-13)11-19-20(16,17)18)6-1-3-7(4-2-6)12(14)15/h1-4,8-9,11,13H,5H2,(H2,16,17,18)
InChIKeyTXKCNIOMEBUIDB-UHFFFAOYSA-N
XLogP0.85
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.63
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 159241506
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
(2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol
CID 55276773
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene
CID 67945283
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335

Frequently Asked Questions

What is the IUPAC name of [[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate?
The IUPAC name of [[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate (CID 88528482) is [[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate.
What is the SMILES notation for [[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate?
The canonical SMILES for [[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate is O=[N+]([O-])c1ccc(C(Cl)C(CO)NOP(=O)(O)O)cc1.
What is the InChIKey of [[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate?
The InChIKey is TXKCNIOMEBUIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN2O7P/c10-9(8(5-13)11-19-20(16,17)18)6-1-3-7(4-2-6)12(14)15/h1-4,8-9,11,13H,5H2,(H2,16,17,18).
What are the key properties of [[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate?
[[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate has a molecular weight of 326.63 g/mol, XLogP of 0.85, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate is sourced from PubChem (CID 88528482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).