bis(2-chloro-4-nitrophenyl) hydrogen phosphate

C12H7Cl2N2O8P — CID 141057226

IUPACbis(2-chloro-4-nitrophenyl) hydrogen phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C12H7Cl2N2O8P/c13-9-5-7(15(17)18)1-3-11(9)23-25(21,22)24-12-4-2-8(16(19)20)6-10(12)14/h1-6H,(H,21,22)
InChIKeyHSXSWSDHIMBMEI-UHFFFAOYSA-N
MW409.07 g/mol
LogP4.37
Rot. Bonds6

About bis(2-chloro-4-nitrophenyl) hydrogen phosphate

bis(2-chloro-4-nitrophenyl) hydrogen phosphate (PubChem CID 141057226) has the molecular formula C12H7Cl2N2O8P and a molecular weight of 409.07 g/mol. Its IUPAC name is bis(2-chloro-4-nitrophenyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(2-chloro-4-nitrophenyl) hydrogen phosphate
PubChem CID141057226
Molecular FormulaC12H7Cl2N2O8P
Molecular Weight409.07 g/mol
Exact Mass407.93
IUPAC Namebis(2-chloro-4-nitrophenyl) hydrogen phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C12H7Cl2N2O8P/c13-9-5-7(15(17)18)1-3-11(9)23-25(21,22)24-12-4-2-8(16(19)20)6-10(12)14/h1-6H,(H,21,22)
InChIKeyHSXSWSDHIMBMEI-UHFFFAOYSA-N
XLogP4.37
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.07
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-chloro-4-nitrophenyl) phenyl hydrogen phosphate
CID 141057225
(2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate
CID 131858451
(2-chloro-4-nitrophenyl) acetate
CID 14345185
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
(2-chloro-4-nitrophenyl) nitrite
CID 174647913
2-(2-chloro-4-nitrophenoxy)-N-cycloheptylacetamide
CID 4314611
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
(2,6-dichloro-4-nitrophenyl) dihydrogen phosphate
CID 3082633
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
(2,6-dichloro-4-nitrophenyl) hydrogen phosphate
CID 4205027
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene
CID 80753164

Frequently Asked Questions

What is the IUPAC name of bis(2-chloro-4-nitrophenyl) hydrogen phosphate?
The IUPAC name of bis(2-chloro-4-nitrophenyl) hydrogen phosphate (CID 141057226) is bis(2-chloro-4-nitrophenyl) hydrogen phosphate.
What is the SMILES notation for bis(2-chloro-4-nitrophenyl) hydrogen phosphate?
The canonical SMILES for bis(2-chloro-4-nitrophenyl) hydrogen phosphate is O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1.
What is the InChIKey of bis(2-chloro-4-nitrophenyl) hydrogen phosphate?
The InChIKey is HSXSWSDHIMBMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N2O8P/c13-9-5-7(15(17)18)1-3-11(9)23-25(21,22)24-12-4-2-8(16(19)20)6-10(12)14/h1-6H,(H,21,22).
What are the key properties of bis(2-chloro-4-nitrophenyl) hydrogen phosphate?
bis(2-chloro-4-nitrophenyl) hydrogen phosphate has a molecular weight of 409.07 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloro-4-nitrophenyl) hydrogen phosphate is sourced from PubChem (CID 141057226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).