(2-methoxy-3-nitrophenyl) dihydrogen phosphate

C7H8NO7P — CID 172766793

IUPAC(2-methoxy-3-nitrophenyl) dihydrogen phosphate
SMILESCOc1c(OP(=O)(O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H8NO7P/c1-14-7-5(8(9)10)3-2-4-6(7)15-16(11,12)13/h2-4H,1H3,(H2,11,12,13)
InChIKeyMKNGYAJVKBBUHN-UHFFFAOYSA-N
MW249.11 g/mol
LogP1.07
Rot. Bonds4

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

(2-methoxy-3-nitrophenyl) dihydrogen phosphate (PubChem CID 172766793) has the molecular formula C7H8NO7P and a molecular weight of 249.11 g/mol. Its IUPAC name is (2-methoxy-3-nitrophenyl) dihydrogen phosphate.

Molecular Properties

Compound Name(2-methoxy-3-nitrophenyl) dihydrogen phosphate
PubChem CID172766793
Molecular FormulaC7H8NO7P
Molecular Weight249.11 g/mol
Exact Mass249.00
IUPAC Name(2-methoxy-3-nitrophenyl) dihydrogen phosphate
SMILESCOc1c(OP(=O)(O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H8NO7P/c1-14-7-5(8(9)10)3-2-4-6(7)15-16(11,12)13/h2-4H,1H3,(H2,11,12,13)
InChIKeyMKNGYAJVKBBUHN-UHFFFAOYSA-N
XLogP1.07
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 51.07
H-Bond Donors ≤ 52
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

potassium 2-methoxy-3-nitrophenol
CID 67083613
methyl (2-nitrophenyl) hydrogen phosphate
CID 131852175
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
[methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate
CID 101078383
ethane;2-methoxy-N-methyl-3-nitrobenzamide
CID 143076658
(3-chloro-2-nitrophenyl) dihydrogen phosphate
CID 67408002
N'-hydroxy-2-methoxy-3-nitrobenzenecarboximidamide
CID 134574788
N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide
CID 104981317
1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol
CID 159929831
1-(2-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-6-nitrobenzamide
CID 81414526
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-nitrophenyl) dihydrogen phosphate?
The IUPAC name of (2-methoxy-3-nitrophenyl) dihydrogen phosphate (CID 172766793) is (2-methoxy-3-nitrophenyl) dihydrogen phosphate.
What is the SMILES notation for (2-methoxy-3-nitrophenyl) dihydrogen phosphate?
The canonical SMILES for (2-methoxy-3-nitrophenyl) dihydrogen phosphate is COc1c(OP(=O)(O)O)cccc1[N+](=O)[O-].
What is the InChIKey of (2-methoxy-3-nitrophenyl) dihydrogen phosphate?
The InChIKey is MKNGYAJVKBBUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8NO7P/c1-14-7-5(8(9)10)3-2-4-6(7)15-16(11,12)13/h2-4H,1H3,(H2,11,12,13).
What are the key properties of (2-methoxy-3-nitrophenyl) dihydrogen phosphate?
(2-methoxy-3-nitrophenyl) dihydrogen phosphate has a molecular weight of 249.11 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3-nitrophenyl) dihydrogen phosphate is sourced from PubChem (CID 172766793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).