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

C12H9ClNO6P — CID 141057225

IUPAC(2-chloro-4-nitrophenyl) phenyl hydrogen phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C12H9ClNO6P/c13-11-8-9(14(15)16)6-7-12(11)20-21(17,18)19-10-4-2-1-3-5-10/h1-8H,(H,17,18)
InChIKeyMHJVRNYNWNWJGI-UHFFFAOYSA-N
MW329.63 g/mol
LogP3.81
Rot. Bonds5

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

(2-chloro-4-nitrophenyl) phenyl hydrogen phosphate (PubChem CID 141057225) has the molecular formula C12H9ClNO6P and a molecular weight of 329.63 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) phenyl hydrogen phosphate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) phenyl hydrogen phosphate
PubChem CID141057225
Molecular FormulaC12H9ClNO6P
Molecular Weight329.63 g/mol
Exact Mass328.99
IUPAC Name(2-chloro-4-nitrophenyl) phenyl hydrogen phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C12H9ClNO6P/c13-11-8-9(14(15)16)6-7-12(11)20-21(17,18)19-10-4-2-1-3-5-10/h1-8H,(H,17,18)
InChIKeyMHJVRNYNWNWJGI-UHFFFAOYSA-N
XLogP3.81
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

bis(2-chloro-4-nitrophenyl) hydrogen phosphate
CID 141057226
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
(2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate
CID 131858451
diphenyl hydrogen phosphate;dihydrate
CID 21115845
nitro phenyl hydrogen phosphate;dihydrochloride
CID 67892340
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543
(2-chloro-4-nitrophenyl) 2,2-diphenylacetate
CID 10618995
chloroform;diphenyl hydrogen phosphate
CID 174899919
2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene
CID 52617910
(2-chloro-4-nitrophenyl) acetate
CID 14345185
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) phenyl hydrogen phosphate?
The IUPAC name of (2-chloro-4-nitrophenyl) phenyl hydrogen phosphate (CID 141057225) is (2-chloro-4-nitrophenyl) phenyl hydrogen phosphate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) phenyl hydrogen phosphate?
The canonical SMILES for (2-chloro-4-nitrophenyl) phenyl hydrogen phosphate is O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccccc2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-nitrophenyl) phenyl hydrogen phosphate?
The InChIKey is MHJVRNYNWNWJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClNO6P/c13-11-8-9(14(15)16)6-7-12(11)20-21(17,18)19-10-4-2-1-3-5-10/h1-8H,(H,17,18).
What are the key properties of (2-chloro-4-nitrophenyl) phenyl hydrogen phosphate?
(2-chloro-4-nitrophenyl) phenyl hydrogen phosphate has a molecular weight of 329.63 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) phenyl hydrogen phosphate is sourced from PubChem (CID 141057225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).