(3-chloro-2-nitrophenyl) dihydrogen phosphate

C6H5ClNO6P — CID 67408002

IUPAC(3-chloro-2-nitrophenyl) dihydrogen phosphate
SMILESO=[N+]([O-])c1c(Cl)cccc1OP(=O)(O)O
InChIInChI=1S/C6H5ClNO6P/c7-4-2-1-3-5(6(4)8(9)10)14-15(11,12)13/h1-3H,(H2,11,12,13)
InChIKeyXJCQRSWTVSHSFT-UHFFFAOYSA-N
MW253.53 g/mol
LogP1.72
Rot. Bonds3

About (3-chloro-2-nitrophenyl) dihydrogen phosphate

(3-chloro-2-nitrophenyl) dihydrogen phosphate (PubChem CID 67408002) has the molecular formula C6H5ClNO6P and a molecular weight of 253.53 g/mol. Its IUPAC name is (3-chloro-2-nitrophenyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-chloro-2-nitrophenyl) dihydrogen phosphate
PubChem CID67408002
Molecular FormulaC6H5ClNO6P
Molecular Weight253.53 g/mol
Exact Mass252.95
IUPAC Name(3-chloro-2-nitrophenyl) dihydrogen phosphate
SMILESO=[N+]([O-])c1c(Cl)cccc1OP(=O)(O)O
InChIInChI=1S/C6H5ClNO6P/c7-4-2-1-3-5(6(4)8(9)10)14-15(11,12)13/h1-3H,(H2,11,12,13)
InChIKeyXJCQRSWTVSHSFT-UHFFFAOYSA-N
XLogP1.72
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.53
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-chloro-2-nitro-3-(trichloromethoxy)benzene
CID 23344175
(2-chlorophenyl) dihydrogen phosphate dichloride
CID 20976937
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
(2-chlorophenyl) nitro hydrogen phosphate
CID 139740859
(2-methoxy-3-nitrophenyl) dihydrogen phosphate
CID 172766793
2-(3-chloro-2-nitrophenoxy)benzamide
CID 104835314
1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
CID 104835265
1-chloro-3-(2-methylpropoxy)-2-nitrobenzene
CID 104835274
1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate
CID 18413220
3-(3-chloro-2-nitrophenoxy)pyridine
CID 104835355
1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene
CID 113458813
5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid
CID 104839490

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-nitrophenyl) dihydrogen phosphate?
The IUPAC name of (3-chloro-2-nitrophenyl) dihydrogen phosphate (CID 67408002) is (3-chloro-2-nitrophenyl) dihydrogen phosphate.
What is the SMILES notation for (3-chloro-2-nitrophenyl) dihydrogen phosphate?
The canonical SMILES for (3-chloro-2-nitrophenyl) dihydrogen phosphate is O=[N+]([O-])c1c(Cl)cccc1OP(=O)(O)O.
What is the InChIKey of (3-chloro-2-nitrophenyl) dihydrogen phosphate?
The InChIKey is XJCQRSWTVSHSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClNO6P/c7-4-2-1-3-5(6(4)8(9)10)14-15(11,12)13/h1-3H,(H2,11,12,13).
What are the key properties of (3-chloro-2-nitrophenyl) dihydrogen phosphate?
(3-chloro-2-nitrophenyl) dihydrogen phosphate has a molecular weight of 253.53 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-nitrophenyl) dihydrogen phosphate is sourced from PubChem (CID 67408002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).